111037
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
   -0.7333    0.4450    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.7942   -0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -1.6638    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9414   -0.9677    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -1.3436   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -1.2940    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.1235   -1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484    0.6751    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    0.0191    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.3663    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.2890   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    2.0015   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    1.2071    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952    2.6589    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -2.7498    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -1.6241   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -1.9680   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -2.0660    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -1.2987    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    0.7523   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    0.1878   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.4398    2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8526   -1.2447    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383   -2.4277    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -0.7775    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -0.6790   -2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -1.1359   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -2.3461   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.9334   -0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    2.3476    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    2.7609   -0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    2.9147   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9358    2.8724    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    3.2657    0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  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 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111037

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
13 0.66
14 0.06
2 -0.57
22 0.15
4 0.28
6 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001B1BD00000006

>  <PUBCHEM_MMFF94_ENERGY>
33.23

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8446960577151968466
12524768 44 18412832369419208509
12725867 57 17334205733079272462
13024252 1 17100006878893210018
13132413 78 18048307848116149170
13299463 15 17059778952277951198
13764800 53 18188505652023413569
13839132 238 18410301328111935980
14128692 85 10159702429960489642
14648413 74 18269004102312188406
14787075 74 16741711309587953290
14817 1 16318348162585626846
15557651 10 17844256343900411290
15775835 57 18409728486696136936
16945 1 18266459793766698171
18522853 303 18342728607327411525
19837323 101 18338808921499681554
20082192 1 17703791400963148795
20511035 2 18196088833169742067
21524375 3 18412541028960725632
21947302 44 18197778808342943245
22802520 49 18198649703341059006
230 275 18268421339447803225
23402539 116 17983849266399935766
241688 4 16900749614678349162
25610 171 18336827622910437745
2748010 2 18339655532409846829
3060560 45 16905505032939713045
430814 3 17314540125829178766
44249140 249 17702963537611448846
5084963 1 17978516334388938779
535629 181 17477194398620303348
598444 67 13792153917771560884

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.73
2.41
1.3
0.16
1.26
-0.05
1.67
0.08
-0.5
0.04
0.24
-0.6
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
556.634

>  <PUBCHEM_SHAPE_VOLUME>
160.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
