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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author bgruening
date Tue, 07 May 2019 13:41:43 -0400
parents 31f5b5421a02
children
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3037
 OpenBabel05221701103D

 27 28  0  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

$$$$
3033
 OpenBabel05221701103D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.9541    1.1500   -2.5078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -1.6392    2.1136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.9284   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906   -1.9108    0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.2051   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    0.5139   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    0.7178   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -0.6830   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -0.2482   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    1.4350    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    1.8429    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    2.5600    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    2.7640    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    0.3477   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -0.8865    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.8749   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.3058   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -0.9285    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -0.3324    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -0.9792   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -0.4266   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -1.1146   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    1.2885   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    2.0278    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382    3.2769    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    3.6399    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.7654   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -1.4215    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -0.3651    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025   -3.7011   -0.5102 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 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3033

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
18
39
29
42
38
35
30
25
33
28
32
36
26
24
40
11
27
37
7
41
10
19
43
8
6
16
44
23
34
14
15
31
9
13
17
21
22
5
12
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.18
16 0.66
17 -0.15
18 -0.15
19 -0.15
2 -0.18
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.5
4 -0.57
5 -0.6
6 -0.14
7 0.1
8 0.2
9 0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 16 anion
6 6 7 10 11 12 13 rings
6 9 14 15 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00000BD900000001

>  <PUBCHEM_MMFF94_ENERGY>
65.6362

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17386020514759110480
114674 6 16903282898360328323
11578080 2 17913245089295617604
11582403 64 14544541357940910356
11640471 11 18127963303313961600
12236239 1 18272088352834916308
12363563 72 18042978579496277287
12553582 1 18190740839094073615
12596599 1 18201439237582433270
12788726 201 18410285909464206003
13032168 30 18201440238019390274
13140716 1 18187086113919468457
13538477 17 18339642338307470464
13583140 156 17241914119188522922
13764800 53 17895191172601517065
13965767 371 17259888045752176376
14115302 16 18342181093776810149
14787075 74 17907866106787333628
15279307 12 18198622322777022915
15375462 189 18270674264943931347
15669948 3 18336550511731321249
16752209 62 18336841852664817743
16945 1 18188484791351783177
19433438 48 18059583550169763352
200 152 18130792217719576158
20645476 183 18270115859187436189
20905425 154 17970632883131290416
21452121 199 18046637711133085653
21639500 275 16988270998321974524
22112679 90 18342446063036096292
23419403 2 17835564502519425292
23493267 7 18115023138028600728
23526113 38 16660924516543134566
23557571 272 17821721762863303772
23559900 14 17896315990920094510
23598288 3 18411412925846384519
23598291 2 18059009613384180254
238 59 16343141308025475526
4340502 62 17273677940604857177
6049 1 17240202131864233360
6992083 37 18058168521433072460
7615 1 18201433675414973908
77492 1 18272651289913926852
81228 2 17968373550240022809
9709674 26 17896035610527288590

>  <PUBCHEM_SHAPE_MULTIPOLES>
378.03
7.01
2.75
1.77
0.78
1.58
0.3
0.41
1.94
-1.08
1.9
-8.69
11.04
2.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
790.335

>  <PUBCHEM_SHAPE_VOLUME>
214.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
255

>  <Shape-it::Tanimoto>
0.464276

>  <Shape-it::Tversky_Ref>
0.664743

>  <Shape-it::Tversky_Db>
0.606226

$$$$