view test-data/pbf_ev_output1.sdf @ 1:ac204d3f7312 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
author bgruening
date Mon, 27 Jul 2020 11:36:47 -0400
parents 9c5121dd2fd4
children
line wrap: on
line source


     RDKit          3D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7817    1.5920   -0.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.4991   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   -0.7807   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -1.9128   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -1.7100   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -0.4588   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    0.6333   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948   -0.3479   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    0.8501   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    0.9861    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    2.2538    0.1751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536    2.6449    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9622    4.1038    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    4.9014    0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    4.5334   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    3.1921   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -0.1323    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -0.3125    0.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401   -1.5886    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -2.2657    0.3130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497   -3.6098    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694   -4.3313    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -3.6491    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -2.2882    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -1.3623    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -1.4398   -0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 24 25  1  0
 17 25  1  0
 25 26  2  0
  8 26  1  0
M  END
>  <mr_id>  (1) 
4358263

>  <SMI>  (1) 
Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2

>  <distance>  (1) 
0.18727589657179827

>  <angle_0>  (1) 
0.3065745189323571

$$$$

     RDKit          3D

 43 51  0  0  1  0  0  0  0  0999 V2000
    3.0698   -2.4381   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -1.9263   -1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -0.5773   -1.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3349    0.3742   -0.2318 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9082    0.3792    0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    1.8098   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1482    1.1942   -1.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -0.1141   -1.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1897   -0.2808   -3.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.9567   -1.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -2.2050   -1.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -3.1055   -2.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -4.3607   -2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143   -4.7117   -1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -3.7769   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -2.5308   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -1.4463   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -1.1917    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9203   -2.0218    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7688   -1.2292    1.7724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1668    0.0234    1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5841    1.0093    2.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011    0.0471    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    1.0256    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    2.2936    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    3.0964    2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    4.3517    2.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073    4.8132    2.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    3.9917    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    2.7404    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618    1.7337    0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    0.7055    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6775   -0.4938   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -0.6349    0.6634 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -1.5680    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878   -0.5606    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199   -1.4019    1.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    0.3878   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696    0.4012    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4984    1.2792   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257    2.2495   -1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.2548   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    1.3708   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  3  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
 30 31  1  0
  6 31  1  0
 31 32  1  0
 24 32  2  0
 32 33  1  0
 10 33  1  0
 17 33  2  0
  4 34  1  1
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 38 43  1  0
M  END
>  <mr_id>  (2) 
8573

>  <SMI>  (2) 
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9

>  <distance>  (2) 
0.76793205074712412

>  <angle_0>  (2) 
43.461709967218574

>  <angle_1>  (2) 
58.416832389485137

>  <angle_2>  (2) 
45.192301906558903

$$$$

     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -6.2521    3.5807    1.9138 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544    2.4348    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4987    1.6525    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    0.7513   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751    0.6114    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -0.3050   -0.5583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275   -0.4545   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    0.2416    1.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.0944    1.5633 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.7568    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -0.9391    1.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206   -0.2263    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    1.1038    0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513    1.7642    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    1.1406   -0.9223 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   -0.1474   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -0.8363   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -1.5005   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -2.4024   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -3.1057   -1.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -2.9460   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -2.0593   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -1.3445   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931    1.3769    1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    2.2716    1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  7 23  1  0
 18 23  1  0
  5 24  1  0
 24 25  2  0
  2 25  1  0
M  END
>  <mr_id>  (3) 
4027

>  <SMI>  (3) 
Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1

>  <distance>  (3) 
0.58370088842447876

>  <angle_0>  (3) 
2.2531450545707035

$$$$

     RDKit          3D

 26 28  0  0  1  0  0  0  0  0999 V2000
   -1.7300   -4.3360    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218   -3.5931    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -1.9935    1.5522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3777   -2.1424    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029   -3.2241   -0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -1.9657    0.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948   -0.6849    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146   -0.4808   -0.5844 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.7322   -1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    1.0018   -1.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901   -0.0107   -2.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006   -0.5780   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330    0.0615   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -0.4030    0.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807   -1.5140    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -2.1515    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -1.6786   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274    1.7937   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    3.0960   -1.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762    3.6883   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    2.7777    0.0805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    3.0342    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    2.1193    1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323    4.4779    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.6121   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    0.3614    0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
  9 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 18 25  1  0
 25 26  2  0
  7 26  1  0
M  END
>  <mr_id>  (4) 
600

>  <SMI>  (4) 
CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1

>  <distance>  (4) 
0.74759135324209658

>  <angle_0>  (4) 
10.042888520378078

>  <angle_1>  (4) 
19.023862927683933

$$$$

     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2342   -1.0108   -1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -0.8381   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600   -1.6856   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -1.5232    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -0.5053   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991    0.3494   -1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596    0.1869   -1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.3423   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.6177   -0.7253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965    0.4755   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -0.6054    0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -1.0735    0.5756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -1.1413    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -0.4446    2.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -1.0421    2.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -2.2897    2.4829 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -2.9860    1.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -2.4224    0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    1.3055   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839    2.6496   -0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    3.4466   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    2.8919   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208    3.6652   -1.6262 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    1.5560   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.7662   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 19 25  1  0
M  END
>  <mr_id>  (5) 
8393

>  <SMI>  (5) 
Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4

>  <distance>  (5) 
0.36276949330950536

>  <angle_0>  (5) 
0.26236198151468437

>  <angle_1>  (5) 
1.9554578756462346

$$$$

     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.6214   -1.2480   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649   -1.5320    0.5778 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383   -0.5936    1.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358   -1.1825    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -2.1441    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -1.8331   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -0.5451    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653    0.4141    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    0.0866    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379   -0.2251    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0379   -1.0544   -0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -0.3577   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    0.9386    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933    0.9772    0.3087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    2.0639    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993    3.1675   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375    4.2707   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    4.2932    0.4537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933    3.2464    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    2.1264    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547   -0.8561   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545   -0.4159   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -0.9594   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187   -1.9479   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -2.4556   -1.1294 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -2.3911    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.8429    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  4  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 21 27  1  0
M  END
>  <mr_id>  (6) 
3250

>  <SMI>  (6) 
CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4

>  <distance>  (6) 
0.44015387715844556

>  <angle_0>  (6) 
0.51200428702747158

>  <angle_1>  (6) 
0.2869075908823483

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.2236   -3.0929    0.7358 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275   -1.7559    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -0.9471    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -1.2766    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -2.1554    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -1.7130    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -0.4032    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    0.4450   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    0.0447   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068    0.0361   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -0.7499    0.0586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -0.0376   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821    1.2536   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    1.2484   -0.4094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    2.3497   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    2.8393    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    3.8721   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    4.4625   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    3.9639   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837    2.9473   -1.9162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754   -0.4712   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -0.4173   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2442   -0.8217   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511   -1.3058    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848   -1.7834    0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9046   -2.3050    1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -1.8923    2.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -1.3738    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -0.9604    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  4  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
 12 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 28  1  0
 28 29  2  0
 21 29  1  0
M  END
>  <mr_id>  (7) 
4347423

>  <SMI>  (7) 
NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4

>  <distance>  (7) 
0.44548408535115602

>  <angle_0>  (7) 
0.59507861077382895

$$$$

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
  -10.5058   -1.1851   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1037   -0.7962   -0.2735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5424   -0.1936    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3007   -0.0031    1.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460    0.1950    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799   -0.0029   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    0.3640   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    0.1604   -1.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7634    0.5137   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    1.7633   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    2.1383   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    1.2687   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    1.5887   -1.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    0.6483   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628   -0.4770   -0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762    0.8935   -0.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -0.0956   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -1.3467    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -2.2085    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335   -1.8824    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742   -2.9804    1.3567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9154   -0.6081    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    0.2641   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430   -0.2016    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    1.0763   -0.0460 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   -0.2595    1.7360 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0304   -1.1121   -0.3689 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    0.0161   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -0.3601   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114    0.9387    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973    1.1301    2.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6890    0.7537    2.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 17 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 12 28  1  0
 28 29  2  0
  9 29  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
  5 32  1  0
M  END
>  <mr_id>  (8) 
4255941

>  <SMI>  (8) 
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1

>  <distance>  (8) 
0.64068220573524282

>  <angle_0>  (8) 
19.860582309979854

>  <angle_1>  (8) 
11.426028668471863

>  <angle_2>  (8) 
18.424772272528678

$$$$

     RDKit          3D

 35 42  0  0  1  0  0  0  0  0999 V2000
    4.4913    1.1417    2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -0.2187    2.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -0.0299    0.7618 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6012    1.0179    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    1.4618   -0.5233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3708    0.1393   -1.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -0.9625   -0.6475 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7939   -1.9535   -1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -1.4584    0.6596 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9022   -1.1030    1.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -2.0342    1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -1.4476   -0.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -2.6701   -0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -3.8554   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -4.9973   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260   -5.0124   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -3.7826   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -2.6620   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -1.3274   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -0.6357   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -1.2011   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035   -0.0252    0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    1.1495    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    2.3279    0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    0.7303   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834    1.4827   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    2.8099   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    3.9510    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    5.1444    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    5.2490    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    4.0807   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384    2.8667   -0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    1.6201   -0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    0.7872   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.5834   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  3  9  1  0
  9 10  1  1
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 20 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 27 32  1  0
 32 33  1  0
  5 33  1  0
 33 34  1  0
 26 34  2  0
 34 35  1  0
 12 35  1  0
 19 35  2  0
M  END
>  <mr_id>  (9) 
66

>  <SMI>  (9) 
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35

>  <distance>  (9) 
0.62470616013291624

>  <angle_0>  (9) 
78.987353930070725

>  <angle_1>  (9) 
35.42044829275806

>  <angle_2>  (9) 
43.116370193228995

$$$$

     RDKit          3D

 32 35  0  0  1  0  0  0  0  0999 V2000
    0.0965   -3.4005   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677   -2.1575   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -1.5576   -1.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -0.4644   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    0.5083   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922    0.1561   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172   -1.1938   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -2.2840   -0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427   -1.0560    0.0291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017    0.3006    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5463    0.8903    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5659    2.2657    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4283    3.0364    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4461    4.3896    0.4675 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158    2.4045    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1683    1.0420    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -0.3851    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    0.6623    1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.4234   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -1.7211    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -2.7427    0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -0.8378    1.4300 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -1.1161    1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159   -1.1997    0.6902 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8058   -1.4988    1.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.4049    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169    0.4605    0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -0.0324    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    0.6976    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185    2.0444    0.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5119    2.4107   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    1.3969   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  6 16  1  0
 10 16  1  0
  4 17  2  0
 17 18  1  0
 17 19  1  0
  2 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 27 32  1  0
M  END
>  <mr_id>  (10) 
4362206

>  <SMI>  (10) 
Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4

>  <distance>  (10) 
0.49804240734904653

>  <angle_0>  (10) 
25.91938884814833

>  <angle_1>  (10) 
2.2290500570575404

>  <angle_2>  (10) 
39.060711814106561

>  <angle_3>  (10) 
35.611473305570861

$$$$

     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -4.3520   -6.1191   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275   -5.0979    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -3.9764   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -2.9708   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3406   -2.7405   -0.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808   -3.8624    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910   -4.7187    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.4444    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -0.3114   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    0.9383   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    2.0421   -1.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    3.3750   -0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    3.8183   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820    5.1811   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    6.1568    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    5.5571   -1.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    4.4681   -1.5148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    1.0202    0.5204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -0.0485    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    0.0645    2.3477 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -0.1280    1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150    0.9712    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.8147    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603   -0.4469    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999   -0.6571   -0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.3786   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519    1.5489   -0.9120 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    0.0509   -1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4619   -0.6108   -0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5268    0.9333   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068   -1.5561    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109   -1.3729    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -1.2570    0.9149 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 12 17  1  0
 10 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 30  1  0
 24 31  1  0
 31 32  2  0
 21 32  1  0
 19 33  2  0
  8 33  1  0
M  END
>  <mr_id>  (11) 
4270681

>  <SMI>  (11) 
CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2

>  <distance>  (11) 
0.80472147455427601

>  <angle_0>  (11) 
44.27232290027743

>  <angle_1>  (11) 
31.380692486203891

$$$$

     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.2745    1.2286   -0.8481 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1924    0.6554   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    0.9322   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109    0.3362   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777   -0.5696    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -1.3491    1.7905 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575   -0.7860    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -1.2391    1.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -0.7752    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844    0.1419   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3574    0.6011   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709    0.1491   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823    0.7950    0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825    2.2113    1.4717 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6280    0.3728    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945   -0.7382    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4850   -1.3791   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439   -0.9655   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576   -1.7886   -2.1260 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2044    1.5153   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    1.9469   -2.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    1.9333   -2.1469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    1.4534   -1.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    0.5669   -0.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.1032    0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739   -0.8392    1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -1.7338    2.3993 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600   -0.2451    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 10 24  1  0
 24 25  1  0
  7 25  2  0
  5 26  1  0
 26 27  1  0
 26 28  2  0
  2 28  1  0
M  END
>  <mr_id>  (12) 
13932

>  <SMI>  (12) 
Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1

>  <distance>  (12) 
0.36709051662498132

>  <angle_0>  (12) 
0.026293595667783838

>  <angle_1>  (12) 
61.267179410586607

>  <angle_2>  (12) 
58.240443968469599

>  <angle_3>  (12) 
0.0096288941123059621

$$$$

     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.4703    3.2323   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005    2.2730   -1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    1.1139   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.8735   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -0.3028    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -0.5036    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    0.4995   -0.2177 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5627    0.2659   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870   -0.8911    0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492   -1.0955    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405   -0.1612    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2354   -0.4270    0.1529 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    0.9885   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    1.2027   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    2.3308   -1.1538 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -1.6487    0.8557 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -2.5781    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -2.3576    1.2400 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -1.2573    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -1.0158    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    0.1495    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    0.4166   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -0.5427    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635   -0.1361    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8294    0.0799   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1959    0.6832   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0860    0.3228   -0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2534    1.3869    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7704   -0.9388    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4318   -1.0168    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  8 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 24 30  1  0
M  END
>  <mr_id>  (13) 
13669

>  <SMI>  (13) 
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4

>  <distance>  (13) 
0.17066276246947323

>  <angle_0>  (13) 
5.4170053269775131

>  <angle_1>  (13) 
2.4967090719408764

>  <angle_2>  (13) 
5.4093642609558881

>  <angle_3>  (13) 
72.826054751973302

$$$$

     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.7682    3.4427    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464    2.1706    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941    1.9722    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    0.7883    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1990   -0.2155   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7362   -1.3358   -0.7733 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.0229   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -1.0581   -0.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -0.9122   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    0.1583    0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -1.8866   -0.6335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -1.6367   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446   -2.5485   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -2.2638   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -1.0651    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209   -0.1567    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -0.4416    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9320   -0.8094    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7094   -1.7373    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182   -1.5042    1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6250   -0.3391    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8349    0.6025    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910    1.8077   -0.4149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042    2.3224   -0.9562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760    1.4513   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    1.7048   -1.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856    0.3636   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    1.1492    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 18 27  1  0
 22 27  2  0
  7 28  2  0
  2 28  1  0
M  END
>  <mr_id>  (14) 
4343227

>  <SMI>  (14) 
Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1

>  <distance>  (14) 
0.51920716265309841

>  <angle_0>  (14) 
21.545141533927886

>  <angle_1>  (14) 
21.192440058012373

>  <angle_2>  (14) 
20.336466210973715

$$$$

     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.4585   -0.0450    2.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419   -0.6842    1.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559   -0.5855    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245   -2.1262    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -1.9503    1.6860 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -0.8693    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -0.5249    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.5832   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498    1.0136   -0.9367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    0.3595   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -0.6830   -0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2406    0.8128   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    1.9431   -2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    2.3773   -2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    1.6512   -2.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792    0.5594   -1.5848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    0.1128   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -1.0461   -0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913   -1.7893   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -0.9823    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323   -0.3166    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    0.4230    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5287    0.5208    2.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394   -0.1298    2.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812   -0.8763    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    1.3443   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    1.0161   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -0.1084    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
  8 26  2  0
 26 27  1  0
 27 28  2  0
  6 28  1  0
  2 28  1  0
M  END
>  <mr_id>  (15) 
4309480

>  <SMI>  (15) 
CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21

>  <distance>  (15) 
0.58218233257564955

>  <angle_0>  (15) 
61.899512816329789

>  <angle_1>  (15) 
15.760274654858145

$$$$

     RDKit          3D

 38 41  0  0  0  0  0  0  0  0999 V2000
  -10.6197    0.2768   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5902    0.4974   -2.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3449   -0.0735   -2.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2794    0.0803   -3.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1080   -0.7662   -2.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3599   -1.3297   -1.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510   -1.9324   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -0.9354   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    0.3776   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165    1.2679   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    0.8706   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    1.8611   -0.2256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261    1.5443    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    0.3552    0.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    2.5256    0.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482    2.1604    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    3.0463    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    2.6945    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    1.3835    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    1.0627    2.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    0.6517    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083   -0.6785    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597   -1.1487    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733   -2.5206   -0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3945   -3.4273    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2621   -0.2743   -0.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    1.0058    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2948    1.4909    0.9782 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.4738    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    0.8496    1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -0.4496    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -1.3854   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -2.8102    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521   -3.1881    1.2815 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -2.9317    0.8366 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -3.6069   -0.8173 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7204   -0.2626   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8867    0.5545   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  2  0
 21 28  1  0
 19 29  1  0
 29 30  2  0
 16 30  1  0
 11 31  1  0
 31 32  2  0
  8 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
  6 37  1  0
 37 38  1  0
  3 38  1  0
M  END
>  <mr_id>  (16) 
4210240

>  <SMI>  (16) 
CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1

>  <distance>  (16) 
0.66650507379576762

>  <angle_0>  (16) 
18.072995399199147

>  <angle_1>  (16) 
4.3817073928959456

>  <angle_2>  (16) 
32.3858051930263

$$$$

     RDKit          3D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -7.6084    0.3077    4.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8503    0.9312    3.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6412   -0.0352    2.4390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5572   -1.0395    2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5270   -2.2035    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5069   -3.1052    1.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948   -0.2679    2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1029   -1.0901    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7286   -0.3771   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1105    0.8733   -0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525    0.9713   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213   -0.1233   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -0.0189   -1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065    1.2442   -1.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710    1.4125   -1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.2770   -1.5282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    0.3947   -1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -0.6082   -1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -0.0180   -2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016   -0.6611   -2.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923   -0.8551   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.4882   -0.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661   -1.4732   -1.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080   -1.7079   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404   -2.3142   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9680   -2.5484    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5183   -2.1503    2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3008   -1.5428    2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9588   -1.1916    3.4678 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041   -1.3278    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    1.3189   -2.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    1.5422   -1.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385    2.6335   -1.5788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    3.7028   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    3.6017   -1.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    2.3769   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488    2.2042   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 24 30  1  0
 19 31  1  0
 31 32  1  0
 17 32  2  0
 15 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 14 36  1  0
 36 37  2  0
 11 37  1  0
M  END
>  <mr_id>  (17) 
4345887

>  <SMI>  (17) 
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1

>  <distance>  (17) 
0.93253810615431909

>  <angle_0>  (17) 
3.8223282038632682

>  <angle_1>  (17) 
51.323343558914836

$$$$

     RDKit          3D

 39 43  0  0  0  0  0  0  0  0999 V2000
   -2.2218    5.2428   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    3.9077   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    3.1890   -1.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    1.9465   -1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    1.3795   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    2.0771    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    3.3174    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    0.1074   -0.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9984    0.0027   -0.0824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3717   -1.2745   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258   -2.0087   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1201   -1.1127   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -1.6393   -0.3403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5844   -1.0555   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    0.1789   -0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -1.8445   -0.4195 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8507   -1.1707   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    0.1761   -0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    0.8625    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2591    0.1367   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.8044   -0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    2.1895    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    2.5427    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164    1.7883    1.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594    0.3777    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517   -0.3375    2.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7854    0.1172    2.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0278    1.1463    1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0465    2.2775    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -1.2352   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3643   -1.9527   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -3.3087   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -3.9621   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -3.2433   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -1.8763   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7841   -1.8131   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7608   -2.7923    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2073   -2.4951   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6729   -0.6457    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 24 29  1  0
 20 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 17 35  1  0
 30 35  1  0
 10 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
M  END
>  <mr_id>  (18) 
7815

>  <SMI>  (18) 
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C

>  <distance>  (18) 
0.60355986203865297

>  <angle_0>  (18) 
16.117188879990671

>  <angle_1>  (18) 
11.703219493945408

$$$$

     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.0668    1.8512    2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659    1.7499    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616    3.1008    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140    1.0322    0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.9009    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    1.2133   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    0.0479   -1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687   -0.9277   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -2.3830   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -2.8315    0.6705 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -2.3831    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -3.2089   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -2.7355   -0.8599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -1.5125   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -0.9590   -0.7827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687    0.3374   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    1.0588    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    0.8478   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1821    2.2456   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499    2.3914    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948    1.4560    1.7793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338    0.1061    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585   -0.0254   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -0.9933    0.3278 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -0.3793    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 23  1  0
 14 24  1  0
 11 24  1  0
  8 25  1  0
  5 25  1  0
M  END
>  <mr_id>  (19) 
4209966

>  <SMI>  (19) 
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1

>  <distance>  (19) 
0.64301296523438589

>  <angle_0>  (19) 
29.931911357367035

$$$$

     RDKit          3D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.3136    0.3653    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6888   -0.6370    0.2600 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.3054    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -0.5089    1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -0.4118   -0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621   -0.4114   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -0.0105   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346   -0.3185   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -0.2278   -1.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -0.1345   -2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790   -0.1325   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.0543   -1.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -0.0908    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.1941    0.8794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -0.2212    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5775   -0.3139    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -0.0300    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    0.0738   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.1270   -1.8525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    0.1302   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    0.2346   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3002    0.2807   -2.2912 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9318    0.2920   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2551    0.2450    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557    0.1402    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416    0.0807    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -0.0206    2.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -0.0768    1.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -0.1722    2.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 11 15  1  0
 15 16  2  0
  8 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 17 28  1  0
 28 29  2  0
M  END
>  <mr_id>  (20) 
4362207

>  <SMI>  (20) 
CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O

>  <distance>  (20) 
0.11152559517420758

>  <angle_0>  (20) 
49.911296910921052

>  <angle_1>  (20) 
2.0973740465872597

>  <angle_2>  (20) 
2.0587079370794452

$$$$

     RDKit          3D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.0659   -3.0894    2.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -1.9509    1.9485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -1.4886    1.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -2.0245    1.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8372   -1.3256    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3586   -0.2400    1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3780    0.4521    1.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086    0.1109    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3980   -0.9713   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658   -1.6735    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0199    0.9512   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1158    0.7155    0.4570 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6442    2.2825   -0.1521 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2622    0.6752   -1.6674 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -0.4141    0.7327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.1856    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.7652   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    0.6961    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    1.6108   -0.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    1.3584   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030    1.4513    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    1.2106    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.8993    0.8075 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8280    0.8018   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    1.0383   -1.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111    0.3902   -1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.2506   -2.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.1372   -3.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9556   -0.2564   -1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    0.0770   -0.9552 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764   -0.6808   -1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1342    0.3373   -1.2847 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8604   -0.9869   -3.1488 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -1.7701   -1.0531 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -0.3050    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -1.2587    1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783   -1.1633    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  3 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 26 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 18 35  2  0
 35 36  1  0
 36 37  2  0
  2 37  1  0
 16 37  1  0
M  END
>  <mr_id>  (21) 
4349584

>  <SMI>  (21) 
Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13

>  <distance>  (21) 
0.80545390169099951

>  <angle_0>  (21) 
49.637286679624957

>  <angle_1>  (21) 
37.995659983157189

>  <angle_2>  (21) 
22.217799231570989

$$$$

     RDKit          3D

 34 37  0  0  0  0  0  0  0  0999 V2000
   -8.6376   -0.1674    1.5813 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3743   -0.0263    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0214    1.0614    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7025    1.1963    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288    0.2617    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3933    0.4338   -0.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -0.4674    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -1.4544    1.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -2.3090    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -2.1614    1.2319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576   -1.1927    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -1.0232   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.0077   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763    0.1355   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662   -0.7590   -0.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -0.3938   -1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -1.3786   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -1.2901    0.4544 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -0.0106    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8985    0.0348    2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668   -0.9782    2.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889   -2.2008    2.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -2.3359    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.8949   -1.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    1.9134   -2.2752 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305    2.8665   -2.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679    2.7750   -2.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    3.9223   -3.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    3.9894   -4.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    0.7195   -0.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -0.2950   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448   -0.7902    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387   -0.9626    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9328   -2.3136    2.5299 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 23  1  0
 13 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 24 30  1  0
 30 31  2  0
  7 31  1  0
 11 31  1  0
  5 32  1  0
 32 33  2  0
  2 33  1  0
 33 34  1  0
M  END
>  <mr_id>  (22) 
902

>  <SMI>  (22) 
Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl

>  <distance>  (22) 
0.53621735775930746

>  <angle_0>  (22) 
0.42679971891731716

>  <angle_1>  (22) 
17.062094800982475

>  <angle_2>  (22) 
22.389206561666931

$$$$

     RDKit          3D

 23 25  0  0  1  0  0  0  0  0999 V2000
   -0.2722   -2.6916    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -2.9511   -0.4904 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9250   -2.8569   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -1.9669    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.6563    0.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -0.4938    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -1.3857   -1.1471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3406   -1.4209   -0.9643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -2.5209   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -0.5199   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848   -0.9377    0.8500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -0.0767    1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881    1.2392    1.3766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    1.7185    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    2.9570   -0.1482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    2.9009   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200    1.5709   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.8253   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.2550    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -0.0152    0.7193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663    1.6397   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    2.3985   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.9888   -0.2405 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  7  1  0
  7  8  1  1
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 10 18  1  0
 14 18  2  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  3  0
M  END
>  <mr_id>  (23) 
4362208

>  <SMI>  (23) 
C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N

>  <distance>  (23) 
0.69849332978647571

>  <angle_0>  (23) 
45.457890069710075

>  <angle_1>  (23) 
57.659773646085853

>  <angle_2>  (23) 
23.55627977377614

$$$$

     RDKit          3D

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.6542    1.7242   -2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8316    2.5489   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    3.7510   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909    4.5461   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1846    4.1196    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074    2.9112    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    2.4004    2.7284 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    2.1026    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    0.8963    0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    0.7173    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    1.7267   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.5874    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -1.8016    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -2.8194    0.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -2.6651    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -3.6884    0.6331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -3.4589    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -2.2713    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -2.1842   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -3.2963    0.0860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380   -4.4959    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155   -5.7086    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -4.5444    0.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -0.9630   -0.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3376   -0.9093   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244    0.1255   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    1.4270   -1.1561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616    2.1214   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907    3.4692   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9768    4.1230    0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750    1.3922   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    0.2839   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -0.9930    0.1908 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 17 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 24 32  1  0
 15 33  1  0
 12 33  1  0
M  END
>  <mr_id>  (24) 
4272835

>  <SMI>  (24) 
Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2

>  <distance>  (24) 
0.52416629553445804

>  <angle_0>  (24) 
63.059131434148583

>  <angle_1>  (24) 
58.126723737161853

>  <angle_2>  (24) 
0.33798212657667454

>  <angle_3>  (24) 
37.756017475760018

$$$$

     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.7323   -5.6643    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -4.8177    2.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -3.5076    1.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -2.7565    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -3.2336    2.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362   -2.4483    2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -2.9079    3.2077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7201   -2.1836    3.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -0.9073    2.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -0.1300    3.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102    0.5092    3.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -0.4121    2.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630    0.9005    1.6243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    1.1298    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.1437   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3030    0.4490   -1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3530    1.7496   -2.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8268    2.0477   -3.4791 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    2.7370   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    4.4083   -1.8801 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    2.4336   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345   -1.1751    1.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -0.6989    1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -1.4858    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -1.0049    0.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    0.2859   -0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    0.9971   -0.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    0.8045   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    2.0081   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    2.5885   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928    2.8965   -3.5864 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5552    3.4698   -4.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    3.7746   -3.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 14 21  1  0
 12 22  2  0
  6 22  1  0
 22 23  1  0
 23 24  2  0
  4 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
M  END
>  <mr_id>  (25) 
2423880

>  <SMI>  (25) 
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

>  <distance>  (25) 
0.71566595552468648

>  <angle_0>  (25) 
11.967769950569254

>  <angle_1>  (25) 
11.987933510449023

>  <angle_2>  (25) 
29.561378517716129

>  <angle_3>  (25) 
32.440726143640362

>  <angle_4>  (25) 
11.708606421711739

$$$$

     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.8436   -3.5287    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839   -3.7852    1.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -2.6460    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.9690    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -0.8358    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.8857    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157   -2.0775    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -2.0994    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301   -3.2410    0.3187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -3.2835    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -2.1157    0.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -0.9440    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    0.2915    0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    0.2996    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -0.8779    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731   -0.9114    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    0.2530    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    1.4369    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2572    2.6717   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8786    3.7094   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    1.4829   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742   -0.8914    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    0.2980   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.3298   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    1.5274   -0.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    2.7255   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    3.8605   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    5.0638   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    6.1425   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
 18 21  2  0
 14 21  1  0
 12 22  2  0
  8 22  1  0
 22 23  1  0
 23 24  2  0
  6 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
>  <mr_id>  (26) 
2050

>  <SMI>  (26) 
COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC

>  <distance>  (26) 
0.24784248491067765

>  <angle_0>  (26) 
0.00042830634382147676

>  <angle_1>  (26) 
2.0859167116595405e-05

>  <angle_2>  (26) 
0.00034920323094084514

$$$$

     RDKit          3D

 28 31  0  0  1  0  0  0  0  0999 V2000
    4.0669    3.5296    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    2.7749    0.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    2.4514    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777    1.2838    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    0.3182   -0.5750 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6619    0.3181    0.2301 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3259    0.8657    1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    1.7473   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -1.0453   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -2.1698   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -2.1591   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -3.3715    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -3.4620    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -4.6821    0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -2.3051    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -2.4251    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -3.5426    1.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -1.3332    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -0.0986    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -0.0593    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -1.0785    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353    0.9802    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    0.8368    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806    1.8023    0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8433    2.9736    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    3.1633   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    2.1557   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1652    2.5314   -1.3347 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  2  8  1  0
  5  9  1  1
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  9 21  1  0
 15 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 27 28  1  0
M  END
>  <mr_id>  (27) 
3645

>  <SMI>  (27) 
CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl

>  <distance>  (27) 
0.42943765277401802

>  <angle_0>  (27) 
47.822272834495841

>  <angle_1>  (27) 
66.435193193214261

>  <angle_2>  (27) 
7.3105073514314691

>  <angle_3>  (27) 
7.8159792190986694

>  <angle_4>  (27) 
25.27220321646508

$$$$

     RDKit          3D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.1894   -4.8783    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -3.5243    1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -2.8500    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -3.4447    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -2.7650    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -3.3257    1.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -2.6823    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5986   -1.3900    0.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289   -0.7602    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    0.5737   -0.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    1.3645   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    2.6553   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765    3.4494   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291    2.9018   -1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470    3.6223   -1.4957 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236    1.6160   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3894    0.8807   -0.5877 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897    0.8536   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -1.4457    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -0.8707    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -1.5420    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   -0.9484    0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    0.3900   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    0.8342   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    0.7740    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953    1.2135    1.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    2.6247    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763    2.9150   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    2.0399   -1.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    1.3001   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7353    0.4186    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 11 18  1  0
  9 19  2  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 31  1  0
M  END
>  <mr_id>  (28) 
7006

>  <SMI>  (28) 
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4

>  <distance>  (28) 
0.21113086454689611

>  <angle_0>  (28) 
0.76632377480989311

>  <angle_1>  (28) 
0.78248475376932436

>  <angle_2>  (28) 
0.63521220464185935

$$$$

     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3665   -0.0160    2.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205    0.0841    0.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    0.3965    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790    0.4887   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    0.7989   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.0257    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.3552   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448    0.1791   -0.4778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.2213   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    1.3950   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    1.3986   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    0.2178   -1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497    0.1548   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5859    0.1605   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    1.2779   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887    1.1923    0.9490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615    0.0470    1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8448   -0.0075    2.8699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3924   -1.0395    1.2436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497   -1.0101    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399   -2.1833   -0.3230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -0.9632   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2642   -0.9687   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598   -2.1766   -0.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -3.3966   -0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296    0.9336    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508    0.6229    1.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 14 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  2  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
 26 27  2  0
  3 27  1  0
M  END
>  <mr_id>  (29) 
4362210

>  <SMI>  (29) 
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1

>  <distance>  (29) 
0.95827195516122132

>  <angle_0>  (29) 
15.984347020914146

>  <angle_1>  (29) 
0.23614728961269682

>  <angle_2>  (29) 
57.712647220814709

>  <angle_3>  (29) 
64.344295273348635

$$$$

     RDKit          3D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.3286   -2.6267    2.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -1.5946    1.0967 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -0.8275    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    0.3709    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    1.1292    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    0.7076    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821    1.2124   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    2.4686   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    0.3563   -1.4988 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2806    0.5114   -2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -0.6469   -1.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803   -0.4836   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -1.2321   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -1.4584    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -2.1124   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -1.8754   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -1.0372   -0.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -0.3986    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    0.4734    1.5472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    0.7756    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537    1.6494    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671    1.9810    1.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259    1.4586    0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5361    1.7733    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4280    0.5881   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133    0.2571    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621   -0.0966   -1.5084 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3848   -0.9868   -1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2764   -0.9323   -2.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7583    1.2154   -2.5093 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -0.6193    1.2268 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  6 12  1  0
 12 13  1  0
  3 13  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 20 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
 18 31  2  0
 14 31  1  0
M  END
>  <mr_id>  (30) 
4303161

>  <SMI>  (30) 
CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3

>  <distance>  (30) 
0.95899927933416274

>  <angle_0>  (30) 
70.776430781704221

>  <angle_1>  (30) 
6.9494762955453151

>  <angle_2>  (30) 
29.699134991641017

>  <angle_3>  (30) 
21.764596788996979

>  <angle_4>  (30) 
35.417730953135283

$$$$

     RDKit          3D

 37 41  0  0  0  0  0  0  0  0999 V2000
   -8.4814    0.6318    3.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0133    0.5596    2.9559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5081    1.9186    3.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1363    2.4791    1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1868    2.2895    0.7242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6437    2.5627   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5158    1.5916   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2263    1.9084   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    1.0092   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801   -0.2149   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -0.5344   -1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8035    0.3709   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703   -1.1669   -1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5666   -2.2840   -1.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -0.8271   -1.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -1.7135   -1.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097   -2.9393   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -3.8139   -2.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -3.4830   -1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -4.4619   -1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403   -2.2622   -1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -1.9395   -0.7102 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988   -0.6836   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    0.2423    0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    1.4230    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    1.6888    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481    0.7351    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -0.4138    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0157    1.0351    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    2.2246    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7154    2.4754    2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6677    1.5117    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2827    0.3604    1.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915    0.0943    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -1.3836   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6579    0.9014    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7116    0.1084    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
 21 35  2  0
 16 35  1  0
  5 36  1  0
 36 37  1  0
  2 37  1  0
M  END
>  <mr_id>  (31) 
2087

>  <SMI>  (31) 
CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1

>  <distance>  (31) 
0.64258755577353022

>  <angle_0>  (31) 
3.3210457878649953

>  <angle_1>  (31) 
12.931972470655383

$$$$

     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.2024    1.1996   -0.0682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3292    0.0812   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    0.1638   -0.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -1.0874   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -1.5579   -0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979   -0.6001   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222   -0.9876   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334   -0.0527   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824    1.3006    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    1.6824    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409    0.7523   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    2.4650    0.1614 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188    1.8389    0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    3.6901    0.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    2.9738   -1.4377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -1.8838   -0.2289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -1.1943   -0.1984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.8122   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -3.0479   -0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -1.0276   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607   -1.0131   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -1.7235   -2.3554 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2401   -0.3122   -1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5305    0.3844   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6817    0.4003    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086   -0.3109    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -0.3211    2.0468 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  6 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
  4 16  2  0
 16 17  1  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 26  1  0
 26 27  1  0
M  END
>  <mr_id>  (32) 
4197090

>  <SMI>  (32) 
Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F

>  <distance>  (32) 
0.5164946591701286

>  <angle_0>  (32) 
6.9516061053995495

>  <angle_1>  (32) 
4.1855429533964541

>  <angle_2>  (32) 
44.538631898634556

>  <angle_3>  (32) 
51.461253956856879

$$$$

     RDKit          3D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.0775   -4.0110   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4072   -2.3808   -0.0521 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5121   -2.1439    1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1591   -1.2934   -0.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7051   -2.3010   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1019   -1.0365   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966    0.2049   -0.7179 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190    0.2255   -2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150    0.8112   -2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    1.6422   -2.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585    1.8063   -2.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    1.0634   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    0.4936   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    0.8465    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    0.1619    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -0.1942    2.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    0.1149    2.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -0.2803    3.1515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.0469    3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    0.6007    2.0165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    1.0211    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532    1.7699   -0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    1.8395   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481    0.8673    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099    0.8199    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497    1.7024   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108    1.5649   -0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7968    0.6643    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5850   -0.7658    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5902   -1.6800    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3669   -3.0347    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1662   -3.4853   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1661   -2.5498   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9108   -2.8962   -0.9457 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3905   -1.2444   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108    2.6548   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350    3.8010   -1.9066 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    2.7137   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    0.7970    1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    1.1571    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29 35  1  0
 26 36  1  0
 36 37  1  0
 36 38  2  0
 23 38  1  0
 21 39  1  0
 17 39  1  0
 39 40  2  0
 14 40  1  0
M  END
>  <mr_id>  (33) 
2424686

>  <SMI>  (33) 
CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2

>  <distance>  (33) 
1.0134371241903675

>  <angle_0>  (33) 
24.147545727793705

>  <angle_1>  (33) 
28.028352372577782

>  <angle_2>  (33) 
5.7710971238846867

$$$$

     RDKit          3D

 35 40  0  0  1  0  0  0  0  0999 V2000
    4.6561    3.9065   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485    2.6025   -0.6682 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187    1.7988   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.0666    0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    0.7211    0.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3978    0.1262   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -1.3310   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -1.7864   -0.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -1.2839   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -1.9874   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659   -1.7064   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -0.5563   -0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751   -0.7743   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862    0.0917   -1.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768   -2.1649   -1.4847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -2.7568   -1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -4.0032   -1.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    0.7676   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    1.2117   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    2.4370   -0.3295 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232    3.2127   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    2.6736    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    1.3072    0.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    2.8797    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    4.0808    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    4.2252    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    3.2000    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653    2.0385    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    1.8432    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   -2.9506    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548   -3.9349    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -4.7992    2.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090   -4.6599    2.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045   -3.6796    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -2.8160    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11 16  1  0
 16 17  2  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  5 23  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 29  1  0
 24 29  1  0
 10 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  8 35  1  0
 30 35  1  0
M  END
>  <mr_id>  (34) 
67

>  <SMI>  (34) 
CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26

>  <distance>  (34) 
0.9067968957539202

>  <angle_0>  (34) 
12.919661613527804

$$$$

     RDKit          3D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -3.8837   -3.7454    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3888   -2.4434    1.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -1.3370    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -1.5128    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.4023    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -0.5739   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    0.5210   -0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    1.7617   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    1.8917   -0.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    0.8723   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    0.9945    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -0.0808    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5590    0.0896    1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019    1.4075    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9712    1.9643   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7008    1.1296   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1037    1.0992   -1.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6286    2.4548   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3885    3.2381   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4282    2.7498    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874    1.2483    0.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2529    0.6839    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -1.8699   -0.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -2.6568    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -3.2522    1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -2.6791    0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3241   -2.9003   -1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -2.3519   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887   -1.9271    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -1.7517    1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -1.3284   -0.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -0.5791    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565   -0.4184    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    0.2906    1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996    0.8725    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0626    1.5815    1.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896    2.1949    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0202    2.8844    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6404    1.1367   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7923    0.7298   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7183    0.0138   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  1  0
 40 41  2  0
 32 41  1  0
M  END
>  <mr_id>  (35) 
4291116

>  <SMI>  (35) 
COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5

>  <distance>  (35) 
0.77266088281599687

>  <angle_0>  (35) 
14.150100561002294

>  <angle_1>  (35) 
21.93457092002464

$$$$

     RDKit          3D

 34 38  0  0  0  0  0  0  0  0999 V2000
    9.3174    0.9176    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2908    0.0883    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -0.8433    1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    0.3428    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    1.3776   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    1.6113   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.8193   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    1.0718   -1.1724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    0.2063   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670   -0.8075    0.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -1.6548    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -1.4067    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -2.3698    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -1.7656    1.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -0.8083    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -0.4492    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625    0.5652    1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    1.5182    0.1721 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421    0.7671    1.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408   -0.1056    2.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6782   -1.1445    3.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380   -1.3384    2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994   -2.3809    2.6529 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.2252   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    0.0968   -1.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266    0.6502   -2.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2457    1.0998   -3.6617 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    0.8950   -3.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    0.5654   -2.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831    0.0137   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -0.3359   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    0.4729   -1.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -0.2185    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728   -0.4491    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 24 30  1  0
 30 31  1  0
 12 31  1  0
 31 32  2  0
  9 32  1  0
  7 33  1  0
 33 34  2  0
  4 34  1  0
M  END
>  <mr_id>  (36) 
4297285

>  <SMI>  (36) 
OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1

>  <distance>  (36) 
0.64716140861609839

>  <angle_0>  (36) 
2.6924651290610671

>  <angle_1>  (36) 
22.520493131956616

>  <angle_2>  (36) 
39.845642308232193

>  <angle_3>  (36) 
2.3384482013466448

$$$$