12363386
  -OEChem-12282222173D

 23 24  0     0  0  0  0  0  0999 V2000
    2.2887    0.6388   -0.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.0414    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.2644    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709   -1.1595    0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    0.8174   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179    1.2486    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -1.5524    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    2.0967   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    2.3186   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -1.7423   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -1.7396    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754   -0.6204   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -1.9462    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -0.7822    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    1.4352    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -2.4402    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    2.9519   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -0.9782   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -2.5386   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -2.1672   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    3.3285   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337   -2.7287    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -0.7055   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 21  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 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12363386

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
11 -0.15
12 0.16
15 0.15
16 0.15
17 0.15
2 -0.14
21 0.15
22 0.15
23 0.15
4 0.14
5 0.31
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
6 1 3 5 7 11 12 rings
6 2 3 5 6 8 9 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>
00BCA67A00000001

> <PUBCHEM_MMFF94_ENERGY>
34.5312

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050007997439126834
11206711 2 18335145301400437828
12202030 40 16702030716462106838
12423570 1 11661178006659405632
12524768 44 18051419474053429527
14128692 85 18272091655385205047
16945 1 18122063100580704360
193761 8 18410013234295645129
20645476 183 16885019022073918102
20645477 70 17906724058141672679
20871998 184 18198065776783259527
21040471 1 17760650269945448488
21501502 16 18337392638991008984
2334 1 18409452504834534464
23388829 49 18268425904982162612
23419403 2 17253365532111165128
23552423 10 18260276217665491164
23559900 14 17621885289126031102
241688 4 18409730655475111177
2748010 2 18410293605523367268
5084963 1 18201726209721176186
6338986 31 18267846389567123791
81228 2 18336826373264956073

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
3.67
2.53
0.71
0.28
0.71
-0.03
-1.8
-0.34
-0.7
-0.17
-0.21
-0.13
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
524.843

> <PUBCHEM_SHAPE_VOLUME>
132.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$