110867
 OpenBabel05082101313D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -0.7516   -1.2364   -0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    0.3869   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    1.0062    0.0162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7735    0.7635    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    0.8267   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -0.6083    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639    2.4144    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -0.3443   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.0433   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -0.9948   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -2.2573   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    0.8482    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429    1.5435    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    1.7249   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    0.7008   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -1.3932    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -0.5629    2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    2.6078   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3069    2.5666    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214    3.1782    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -0.6689   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -1.8444   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -2.1522   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -2.2116    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -3.2268   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  6  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
110867

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
4
2
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.28
2 -0.57
21 0.15
22 0.15
3 0.06
5 0.14
6 0.14
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 8 10 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>
0001B11300000006

>  <PUBCHEM_MMFF94_ENERGY>
22.7677

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15611778179182939872
13024252 1 14708646913287677254
137420 1 15873396774728158368
14128692 85 18335148643112022590
14817 1 12914112098283072906
16945 1 18339084787343977742
18185500 45 18113620071029056174
20653091 64 18053109702766961739
21040471 1 17546725954545233736
23211744 25 17610923547956777460
23552423 10 17974009749828083831
2748010 2 18269550701172172023
29004967 10 16127521558727519468
5084963 1 17913777106651154492

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
2.52
2.12
1.2
0.37
0.1
-0.08
-1
0.14
1.09
0.02
-0.68
0.1
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.535

>  <PUBCHEM_SHAPE_VOLUME>
123.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
