78215
 OpenBabel05082101303D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.4725   -1.6803    0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298    0.6060    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -0.3734    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -0.4669    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    0.6828    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    0.8699   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    1.9262    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -1.5928    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504    2.0196   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693   -2.4082   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927    0.4170   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    0.9595   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    2.8261    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1629   -2.1873    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895   -1.3370   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -2.2075   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996    2.9877   -0.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -2.4545   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -1.9637   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754   -3.4273   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3099    1.3850   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -0.0259   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117   -0.2416   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78215

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
3
4
6
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.28
11 0.28
12 0.15
13 0.15
17 0.15
2 -0.36
3 -0.14
4 0.08
5 0.08
6 -0.15
7 -0.15
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001318700000004

>  <PUBCHEM_MMFF94_ENERGY>
50.3495

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18335413625393120413
12423570 1 18041570143539737901
12524768 44 18266457599054026303
12897270 3 18411415115847019949
13380535 21 18267880392875518481
13380535 76 18266164037807255611
15219459 52 17618221045459209695
161256 15 18267598913582773963
16945 1 18411695452826500937
193761 8 18194399996341878195
20588541 1 18409730647264925881
21040471 1 18193265308816202297
21501502 16 18267020561750106599
23552423 10 18046347435478007666
23559900 14 18271527482473620622
241688 4 18266456697100565825
2748010 2 18120925368213307453
5084963 1 18057891440075854883
53812653 11 18052264178309488119
66348 1 18337665446502163771

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.11
2.53
0.73
0.98
0.64
0.03
0
0.42
-0.29
0.25
0.13
0.05
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.345

>  <PUBCHEM_SHAPE_VOLUME>
126

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
