87900
  -OEChem-12282222173D

 23 24  0     0  0  0  0  0  0999 V2000
   -0.4144    2.1076   -0.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3053   -0.0390    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0731   -0.2594    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -1.1565    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    0.8577   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    1.2477    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -1.5501    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -1.7380   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772    0.6382   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    2.2774   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.7407    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -0.6450   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -0.7785    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -1.9439    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    1.4535    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -2.4378    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833   -2.1628   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -2.5340   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -0.9729   -1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    1.4800   -0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639    3.3042   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -2.7395    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960   -0.7845   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87900

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.16
11 -0.15
12 -0.15
15 0.15
16 0.15
2 -0.14
20 0.15
21 0.15
22 0.15
23 0.15
4 0.14
5 0.31
6 -0.15
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
6 1 2 3 5 6 10 rings
6 3 5 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001575C00000002

> <PUBCHEM_MMFF94_ENERGY>
34.5153

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17907298011162216596
10967382 1 18121779688499857715
11206711 2 18118961395384699917
12423570 1 7885369722785748306
12524768 44 18338513148503073923
12716758 59 17692251837867738646
13380535 21 18191320474794355995
13380535 76 17975966884445816138
15001771 113 18341341027958863232
161256 15 18409448124026083676
16945 1 18122061172203672497
17990270 104 18338795735813049706
193761 8 18410009944324290152
19973954 147 18337953505858950483
20201158 50 18265044911074518235
20645477 70 18194111053003297583
20871998 22 18412546496380305362
21040471 1 16968013926419442384
21501502 16 18338516455727975699
22802520 49 17697320616436492910
2334 1 18337388339581052651
23552423 10 18261110836984949687
23559900 14 17766273173233620326
241688 4 18337670810853208144
2748010 2 18409158922455857613
5084963 1 18201714007766599987
528886 8 17761487397583732905
63268167 104 18337954596817710049
7364860 26 18270682107427535128
81228 2 18122630457360332848

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
3.78
2.44
0.71
0.2
0.65
0.03
-1.73
0.37
-0.68
0.15
-0.2
-0.13
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.851

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$