16913
 OpenBabel05082101303D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -1.7419   -1.4611    0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -0.1046   -0.7562 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1366   -0.4274    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    0.7570    1.1372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3091   -0.1168    0.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7276    0.4776    1.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    1.3727   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    1.9725    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1771   -1.0065   -1.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -1.7988    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -0.3103   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422    0.6457   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    0.9001    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -0.2275    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333    1.3998    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    1.9131   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.4442   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    2.3868    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    2.7824    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894   -2.0586   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -0.7260   -2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.9325   -2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -1.9821    1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -2.6120    0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -1.8978    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -1.1331   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    0.6157   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -0.3661    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    0.3049   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.4579    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.7278   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -1.7854   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  1  0  0  0
  5  1  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  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
M  END
>  <PUBCHEM_COMPOUND_CID>
16913

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
32 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0000421100000004

>  <PUBCHEM_MMFF94_ENERGY>
66.1003

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11373980673168855616
13024252 1 17386581141472704778
13380536 243 17845638283734430213
137420 1 10150038663028468453
14993402 34 17846774096504867740
16945 1 18410291376303556440
241688 4 16908370398632255539
2748010 2 18116152366466662357
29004967 10 17967823712478501168
369184 2 18261108513913940930
5084963 1 18124329443053381657
528886 8 18114177544946511436
54276843 12 18059026076046482234
68250623 7 17697611230924007934

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
2.42
1.72
1.52
0.34
0.16
0.27
-0.32
-0.02
-0.22
-0.03
0.01
-0.21
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.137

>  <PUBCHEM_SHAPE_VOLUME>
143.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
