Mercurial > repos > bgruening > enumerate_charges

view test-data/CID_3037.sdf @ 4:bbbf5fb356dd draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
author bgruening
date Wed, 17 Feb 2021 12:59:24 +0000
parents 0f3e5c69251e
children
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3037
  -OEChem-08231108593D

 27 28  0     0  0  0  0  0  0999 V2000
   -4.8550    1.3401    0.2120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -1.3406    0.2121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1809   -2.1668   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    2.1664   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.0002    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -0.2738    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    0.2772    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -1.3462   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565    1.3457   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343    0.5568    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -0.5574    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -1.5879   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    1.5875   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.3152    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807   -0.3156    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190   -0.7571   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170    0.7568   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    0.8649    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601   -0.8435    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089    1.3938    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.3909    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -2.4213   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.4191   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -0.9574   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    0.9570   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -2.2262    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    2.8487   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3037

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
10
12
1
7
5
11
3
6
9
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.18
16 -0.15
17 -0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
27 0.45
3 -0.53
4 -0.53
5 0.29
6 -0.14
7 -0.14
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 donor
1 4 donor
6 6 8 10 12 14 16 rings
6 7 9 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
00000BDD00000008

> <PUBCHEM_MMFF94_ENERGY>
44.6858

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261117369936506423
104564 63 17986963035811110412
11458722 120 18339359768245870841
11471102 22 5472872458301843344
11578080 2 18190204380446433792
116883 192 18265608969609498196
12236239 1 18410856576819659107
12592029 89 18338223951597366363
13549 16 18410575084668353682
13693222 15 6555421915516066822
13764800 53 14189033175566991199
14115302 16 18186237320680093898
14341114 328 10087642619424135543
14787075 74 9511159855286719151
14993402 34 18410855451538227223
15099037 51 18340768233908588503
15207287 21 15719111361650760302
15375358 24 15647053767618106914
15775835 57 18272650117329930317
16945 1 17906452130063974618
17834072 14 15936410035134206066
18186145 218 17132117918276567720
19422 9 18271525295227750719
20279233 1 15719389529571237654
20645476 183 18339080393619327415
23402539 116 18186809105365620101
23402655 69 18342736308283284156
23559900 14 17603590712323212176
25 1 17561083592297532664
26918003 58 6266902359448424189
296302 2 15213020427345972082
3082319 5 18338798905472319583
34934 24 18341891845236497020
633830 44 17703790310130762689
74978 22 18266740181857992718
7832392 63 18340206284835898173
81228 2 15720767252053392762
9981440 41 17403743242177431832

> <PUBCHEM_SHAPE_MULTIPOLES>
341.85
8.38
1.9
1.1
0.02
0
-1.15
1.94
-0.01
0
-0.39
-4.15
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.787

> <PUBCHEM_SHAPE_VOLUME>
193

> <PUBCHEM_COORDINATE_TYPE>
2
5
255

$$$$