22226133
  -OEChem-04242417593D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.5310    2.1654    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    2.6700    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -0.9691   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6753   -0.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -0.7352    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867   -0.3859   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    0.5507    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    0.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379   -1.8463    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -2.8553    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -2.5509   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -1.9278   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  3  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22226133

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 -0.15
11 0.48
12 0.15
13 0.15
14 0.45
2 -0.08
3 -0.53
4 -0.56
5 0.08
6 0.07
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
015324D500000001

> <PUBCHEM_MMFF94_ENERGY>
29.6441

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122626046133903653
11206711 2 18410009935960780581
12382932 28 18266458698317961824
12423570 1 11879031946167502768
13380535 21 18195818362057310919
13380535 220 18408044026166030932
13380535 76 18194678168562558775
14325111 11 18338516344217146498
16945 1 18410575127655209735
193761 8 18266741470385572485
19973954 147 18338515377596537712
20588541 1 18195526987022987292
21040471 1 18266741268585036327
21501502 16 18338521944580642173
2334 1 17762056944585971047
23402539 116 18271232821251154502
23402655 69 18125141746794039093
23552423 10 17902791095941367342
23559900 14 18271247111298373318
2748010 2 18196660596469875439
5084963 1 18130789000836252035
528886 8 18267016163592845320
53812653 166 18269832034335951201
6333449 129 18340483370250309885
7364860 26 18054230101090080608

> <PUBCHEM_SHAPE_MULTIPOLES>
239.4
4.26
2.91
0.66
0.93
1.31
0
0.59
0
-0.69
0
-0.06
0.14
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
458.212

> <PUBCHEM_SHAPE_VOLUME>
151.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$