5260295
 OpenBabel05082101313D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -1.9430    0.6691   -0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    1.4011   -0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -0.3975    0.0016 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7999   -0.3878    0.6013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1115   -0.8539   -1.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731    0.1270    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -1.4308   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    0.6962    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    0.2609   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -1.4621    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -0.6472    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -0.8243   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.0320   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    1.2362    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2611    0.5811   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -0.9304    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -0.0199   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.6132   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -0.6846    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    0.9054    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -2.2608    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -1.8968   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    1.5606    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    1.0904    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -2.1728    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -2.0422   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -0.3665    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924   -1.1674    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -1.3867   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -0.3711   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930   -1.5331    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    1.8159   -1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    0.3678   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.5481   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9777    0.7391    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    1.6317    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734    2.1024    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  1  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5260295

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
15 0.66
2 -0.57
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
4 9 12 13 14 hydrophobe
5 1 3 10 11 15 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0050440700000003

>  <PUBCHEM_MMFF94_ENERGY>
48.5015

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411133645239259417
10922523 26 18410293605729056902
11031198 65 18202282481153536919
11132069 177 18040711480692526805
11401426 45 17131824348687873146
11471102 20 17846495933137625194
12138202 97 18411693284305853495
12162725 195 17676490591722402996
12173636 292 18334850606962724399
12491281 212 17240208750071154811
12500047 106 18335417958967960659
12654215 9 18131063818935517664
12932764 1 18272086136436742747
13296908 3 17989209282379411018
13571099 22 18202005408840038478
13581323 91 16877663474009628555
13675066 3 18412544340507046474
13760787 5 17132119043336446658
14115302 16 18343026596611702110
14252887 29 7853570236298617940
14289901 80 17895480326932169995
14943859 89 18409445894853505275
14993402 34 15769770264931928557
15207287 21 15626222407945083846
15219456 202 18411139121486137571
15309172 13 17632582660283146295
15375358 24 17346875671927837368
15775835 57 18272930561498444694
16945 1 16415205593643588226
18175812 5 18410575093326964206
18186145 218 17989216974818714864
19026448 4 18409168826608328698
19026448 5 17530962509830349298
200 152 16343702101715318850
20233049 118 18342452625841031008
20279233 1 18060699511174233698
20281407 28 11887960951252972602
20281475 54 13326863222763146332
20645476 183 18267593575144420174
20645477 56 18408601487298635569
20645477 70 17489593346423288478
20711983 171 18113900472126656550
23402539 116 17895185619176946798
23493267 7 18408887308808656419
23557571 272 18261686917122802503
23559900 14 18335702685488245410
25 1 18130225956710100203
2748010 2 17272840163524157858
296302 2 16773795935086184880
3286 77 16153695579266761156
4047638 21 18261110738321988737
474 4 16371581443150979036
57812782 119 18261110807162726266
581208 293 14549024273422384108
633830 44 17240486922497778142
7364860 26 18264485075131174882
74978 22 16702012136370247643

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.13
1.4
1.17
0.77
0.11
-0.02
-1.49
-0.73
-0.02
-0.08
-0.26
-0.22
0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
612.147

>  <PUBCHEM_SHAPE_VOLUME>
171.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
