101115
  -OEChem-10271500453D

 27 27  0     1  0  0  0  0  0999 V2000
    1.5860   -0.1235    1.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    2.0966   -0.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    0.0746    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    0.0913    0.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0590   -1.3268    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.2587   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -2.1182   -0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    0.8699   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9111   -0.0057   -1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    0.8182    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774    0.8822   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -1.9153    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -1.2331    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.8367   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -1.0950   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -2.8772    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151   -2.6740   -0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291   -0.4814   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.5754   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    0.9944   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668    0.9610    1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    1.8123    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331    0.2638    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177    0.3269   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.1057   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    1.8322   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    0.7410    1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101115

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.57
27 0.4
3 0.06
4 0.34
8 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00018AFB00000001

> <PUBCHEM_MMFF94_ENERGY>
25.7295

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12358262146634984599
13024252 1 15358531007478500484
137420 1 14472398169763327851
16945 1 18410855473097531212
18185500 45 18200019647574104063
21040471 1 18413392046417581186
21922407 69 16341415091770433479
23235685 24 18411987974358603745
23552423 10 18194404385766819335
241688 4 18197774406070010587
2748010 2 18339093643340052662
29004967 10 18263095356783783257
369184 2 16950276347178740104
5084963 1 18199733778745674622
528886 8 18340220630015734008

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
2.79
1.86
1.12
0.2
0.37
0.02
-0.74
0.05
0.08
0.05
-0.24
0.01
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
430.823

> <PUBCHEM_SHAPE_VOLUME>
126.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
