71195521
  -OEChem-05062413513D

 27 27  0     0  0  0  0  0  0999 V2000
    2.9805   -1.5082   -0.7574 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    0.4220   -0.3564 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630   -0.8493    1.2895 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038   -0.5030    0.4143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621    2.4983   -0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5315   -1.5462   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625   -0.7617    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.1002    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -2.4922   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191   -2.3446    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111    1.4127   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    0.2486    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    2.1538   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    1.5681   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -0.4102    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    2.0118   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118   -0.8397   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -1.4732    1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -0.1618    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -3.1692   -0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.9405   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0691   -3.1049   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -3.0803    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502   -1.6801    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -2.8806   -0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    3.1883   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    2.1457   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5 16  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  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 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71195521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.34
11 0.07
12 0.17
13 -0.15
14 -0.15
15 1.16
16 0.48
2 -0.34
26 0.15
27 0.15
3 -0.34
4 -0.62
5 -0.56
7 0.14
8 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
043E5B8100000001

> <PUBCHEM_MMFF94_ENERGY>
24.669

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11322862 65 18267308621064695759
11578080 2 17702373139002210865
116883 192 18412546543867435039
12553582 1 18196652019388757791
13083527 12 17906704232060236320
13140716 1 18409442566433673352
13380535 76 18196086638794582893
13583140 156 14404920076110056671
14178342 30 18336812118442431282
15042514 8 18264206920110858443
15669948 3 18335702702504090632
15852999 172 17844806984224153343
16945 1 17974298920990738336
193761 8 18337674234111428421
20261772 1 18338252500429424137
20524608 308 18341050709876507601
20645476 183 17025187058042576858
20645477 70 18049158066852116543
20711985 365 18410855494915226621
20871998 184 18342742905431795319
20871999 31 18337403672857152782
21296965 67 18338516468776511875
21501502 16 18334580174041548076
2255824 54 17042605886712479623
2334 1 18335143141100901048
23388829 49 18193835075114681524
23402539 116 18260266335610472238
23419403 2 17398616580107452204
23557571 272 18343309175853924244
23559900 14 18198340663981738558
2748010 2 18126016978796396303
34934 24 18187644648604207256
54173680 148 18410013213115876489
6338986 31 18266728254749928314
69090 78 18337950065622152105
7364860 26 17982171432962052272
81228 2 18335416906911781713

> <PUBCHEM_SHAPE_MULTIPOLES>
297.49
5.83
2.98
0.86
1.78
0.87
0.05
-2.8
0.18
-2.64
-0.53
0.09
-0.3
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.621

> <PUBCHEM_SHAPE_VOLUME>
171.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$