11163
  -OEChem-05132415033D

 17 16  0     0  0  0  0  0  0999 V2000
    1.1192   -0.9807    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    1.2320    0.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962   -0.3376    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    0.0665   -0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    0.0170    0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -0.6217   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558   -0.1725    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    0.7121   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    0.0850    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -1.6290   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -0.6729   -1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    0.7805   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    1.6486    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.9444   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.8687   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -0.2124    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    1.6726    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  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
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11163

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
7
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
12 0.37
15 0.36
16 0.36
17 0.5
2 -0.65
3 -0.57
4 -0.73
5 -0.99
6 0.36
7 0.57
8 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00002B9B00000001

> <PUBCHEM_MMFF94_ENERGY>
8.7042

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16732986439976662214
10857977 72 17846214501374467963
11062470 55 8646772187941022678
12932764 1 16558458725679517390
14390081 3 17632576050085572680
16714656 1 17561083626588783429
20201158 50 14923941249766332697
21293036 1 14045740443494651892
29004967 10 16588025692814497541

> <PUBCHEM_SHAPE_MULTIPOLES>
157.65
4.9
0.93
0.85
0.86
0.15
0
0.38
0.5
-0.19
0.07
0.06
-0.12
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
296.197

> <PUBCHEM_SHAPE_VOLUME>
97.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$