12362936
  -OEChem-12282221223D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8870    0.6184   -0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.8659    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -1.5629    0.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -0.5373   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    0.1631    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    0.7650   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    1.4983    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747    1.7964    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -1.6694   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -0.2057    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693    0.9850   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    2.3018    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    2.8305    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -1.6265   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -2.6336   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -1.6277    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.2766    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -1.8832   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12362936

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.54
11 0.15
12 0.15
13 0.15
17 0.37
18 0.37
2 -0.62
3 -0.8
4 0.17
5 0.4
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00BCA4B800000001

> <PUBCHEM_MMFF94_ENERGY>
23.6097

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340757251724744064
12716758 59 18266454300265948473
12897270 3 18410856572809593164
14128692 85 18267027339240102829
16945 1 18194119603559691589
19973954 147 18339644447400065948
20871998 184 18201721756014326087
20871998 22 18269570475407629935
21040471 1 18050285873307304289
23552423 10 18260270715801971886
241688 4 18409164445952826489
2748010 2 18411699863594052447
29004967 10 18338237171073822874
369184 2 18338796719339370553
5084963 1 17912916189036101864

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.75
1.88
0.59
1.18
0.09
0
-1.25
-0.01
-0.63
0
-0.05
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.222

> <PUBCHEM_SHAPE_VOLUME>
107.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$