Mercurial > repos > bgruening > openbabel_genprop
view test-data/ob_prepare_ligands2.mol2 @ 8:53cf744d1c6f draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
| author | bgruening |
|---|---|
| date | Fri, 10 May 2019 08:23:30 -0400 |
| parents | |
| children |
line wrap: on
line source
@<TRIPOS>MOLECULE ***** 73 81 0 0 0 SMALL GASTEIGER @<TRIPOS>ATOM 1 C -4.7204 3.3431 0.0000 C.3 1 UNL1 0.0371 2 O -4.1471 2.2890 0.0000 O.3 1 UNL1 -0.3732 3 C -2.6500 2.2500 0.0000 C.3 1 UNL1 0.1246 4 C -1.8100 3.5000 0.0000 C.3 1 UNL1 0.0607 5 C -0.2400 3.5200 0.0000 C.3 1 UNL1 0.0140 6 C 0.5000 2.1800 0.0000 C.3 1 UNL1 0.1404 7 O -1.0600 2.1800 0.0000 O.3 1 UNL1 -0.3282 8 C -1.8300 0.9300 0.0000 C.3 1 UNL1 0.1744 9 C -3.0300 0.9300 0.0000 C.3 1 UNL1 -0.0136 10 N -0.9800 -0.7800 0.0000 N.ar 1 UNL1 -0.3070 11 C -2.1300 -1.4600 0.0000 C.ar 1 UNL1 0.0527 12 C -3.3200 -0.7600 0.0000 C.ar 1 UNL1 -0.0375 13 C -4.5500 -1.4800 0.0000 C.ar 1 UNL1 -0.0598 14 C -4.5800 -2.7700 0.0000 C.ar 1 UNL1 -0.0611 15 C -3.3400 -3.4700 0.0000 C.ar 1 UNL1 -0.0520 16 C -2.1300 -2.7900 0.0000 C.ar 1 UNL1 0.0081 17 C 0.2400 -2.7700 0.0000 C.ar 1 UNL1 0.0151 18 C 1.4300 -3.4700 0.0000 C.ar 1 UNL1 -0.0078 19 C 1.7600 -4.9700 0.0000 C.3 1 UNL1 0.0385 20 N 3.2600 -5.0800 0.0000 N.am 1 UNL1 -0.3072 21 C 3.8500 -3.6300 0.0000 C.2 1 UNL1 0.2453 22 O 4.9971 -3.2777 0.0000 O.2 1 UNL1 -0.2702 23 C 2.6600 -2.7500 0.0000 C.ar 1 UNL1 0.0518 24 C 2.6800 -1.4600 0.0000 C.ar 1 UNL1 0.0221 25 C 3.7900 0.5600 0.0000 C.ar 1 UNL1 0.0085 26 C 4.9600 1.2800 0.0000 C.ar 1 UNL1 -0.0520 27 C 4.9600 2.6300 0.0000 C.ar 1 UNL1 -0.0611 28 C 3.8100 3.2900 0.0000 C.ar 1 UNL1 -0.0598 29 C 2.6400 2.5900 0.0000 C.ar 1 UNL1 -0.0375 30 C 2.6400 1.2400 0.0000 C.ar 1 UNL1 0.0524 31 N 1.4900 0.5400 0.0000 N.ar 1 UNL1 -0.3115 32 C 1.4500 -0.7600 0.0000 C.ar 1 UNL1 0.0774 33 C 0.2400 -1.4400 0.0000 C.ar 1 UNL1 0.0772 34 N -2.5511 4.8030 0.0000 N.am 1 UNL1 -0.2947 35 C -1.9442 5.8382 0.0000 C.3 1 UNL1 0.0039 36 C -4.0519 4.8135 0.0000 C.2 1 UNL1 0.2467 37 O -4.6588 3.7783 0.0000 O.2 1 UNL1 -0.2700 38 C -4.7941 6.1180 0.0000 C.ar 1 UNL1 0.0369 39 C -6.2940 6.1306 0.0000 C.ar 1 UNL1 -0.0496 40 C -7.0331 7.4359 0.0000 C.ar 1 UNL1 -0.0610 41 C -6.2722 8.7286 0.0000 C.ar 1 UNL1 -0.0617 42 C -4.7723 8.7160 0.0000 C.ar 1 UNL1 -0.0610 43 C -4.0332 7.4108 0.0000 C.ar 1 UNL1 -0.0496 44 H -4.1620 4.2558 0.0000 H 1 UNL1 0.0524 45 H -5.7901 3.3703 0.0000 H 1 UNL1 0.0524 46 H -5.2316 4.2831 0.0000 H 1 UNL1 0.0524 47 H -3.1408 3.2008 0.0000 H 1 UNL1 0.0663 48 H -2.8793 3.5399 0.0000 H 1 UNL1 0.0529 49 H 0.2979 4.4450 0.0000 H 1 UNL1 0.0328 50 H 0.8299 3.5081 0.0000 H 1 UNL1 0.0328 51 H -0.4215 2.7238 0.0000 H 1 UNL1 0.0839 52 H -3.5650 1.8566 0.0000 H 1 UNL1 0.0277 53 H -3.5650 0.0034 0.0000 H 1 UNL1 0.0277 54 H -4.1000 0.9300 0.0000 H 1 UNL1 0.0277 55 H -3.3189 0.2720 0.0000 H 1 UNL1 0.0638 56 H -5.4393 -0.9563 0.0000 H 1 UNL1 0.0618 57 H -5.4772 -3.2799 0.0000 H 1 UNL1 0.0618 58 H -3.3410 -4.5020 0.0000 H 1 UNL1 0.0624 59 H 1.0595 -5.7788 0.0000 H 1 UNL1 0.0512 60 H 2.1687 -5.9589 0.0000 H 1 UNL1 0.0512 61 H 3.7793 -5.9164 0.0000 H 1 UNL1 0.1493 62 H 5.8609 0.7766 0.0000 H 1 UNL1 0.0624 63 H 5.8531 3.1472 0.0000 H 1 UNL1 0.0618 64 H 3.8006 4.3220 0.0000 H 1 UNL1 0.0618 65 H 1.7423 3.0990 0.0000 H 1 UNL1 0.0638 66 H -0.8742 5.8311 0.0000 H 1 UNL1 0.0429 67 H -2.4730 6.7684 0.0000 H 1 UNL1 0.0429 68 H -1.4030 6.7613 0.0000 H 1 UNL1 0.0429 69 H -6.8175 5.2412 0.0000 H 1 UNL1 0.0625 70 H -8.0651 7.4446 0.0000 H 1 UNL1 0.0618 71 H -6.7807 9.6266 0.0000 H 1 UNL1 0.0618 72 H -4.2488 9.6054 0.0000 H 1 UNL1 0.0618 73 H -3.0012 7.4022 0.0000 H 1 UNL1 0.0625 @<TRIPOS>BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 4 5 1 5 6 5 1 6 6 7 1 7 7 8 1 8 3 8 1 9 8 9 1 10 8 10 1 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 11 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 1 21 19 20 1 22 20 21 am 23 21 22 2 24 21 23 1 25 18 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 25 30 ar 34 30 31 ar 35 6 31 1 36 31 32 ar 37 24 32 ar 38 32 33 ar 39 10 33 ar 40 17 33 ar 41 4 34 1 42 34 35 1 43 34 36 am 44 36 37 2 45 36 38 1 46 38 39 ar 47 39 40 ar 48 40 41 ar 49 41 42 ar 50 42 43 ar 51 38 43 ar 52 1 44 1 53 1 45 1 54 1 46 1 55 3 47 1 56 4 48 1 57 5 49 1 58 5 50 1 59 6 51 1 60 9 52 1 61 9 53 1 62 9 54 1 63 12 55 1 64 13 56 1 65 14 57 1 66 15 58 1 67 19 59 1 68 19 60 1 69 20 61 1 70 26 62 1 71 27 63 1 72 28 64 1 73 29 65 1 74 35 66 1 75 35 67 1 76 35 68 1 77 39 69 1 78 40 70 1 79 41 71 1 80 42 72 1 81 43 73 1