369312
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -3.6484   -0.5721    0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.0762   -0.8888 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4199   -1.3084   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    1.1838   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -1.1740    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3925    0.1910    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181    1.2434   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    0.0652    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086    0.3069    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906   -0.6481    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862    0.7884    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -0.1887   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -2.2191   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -1.4460   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    1.2075   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    2.0932   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -1.4009    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -1.9407   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    2.2065   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    1.3227    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    0.0326    1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -1.7236    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0825   -0.2719   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.5106    1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    0.8599    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    1.3430    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691   -0.3003   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 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>
369312

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
19 0.15
2 0.14
25 0.15
26 0.15
27 0.4
4 0.14
5 0.14
6 -0.28
7 -0.29
8 -0.28
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0005A2A000000002

>  <PUBCHEM_MMFF94_ENERGY>
13.9045

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334297573672122839
10857977 72 18408325484247208633
12423570 1 11955293900987574118
12897270 3 11674881069852599722
14128692 85 15357710690089037834
14993402 34 18186808001532560534
15775835 57 18201999953851803474
16945 1 18271803497528883886
20653085 51 14691997146199959888
20653091 64 17389106942634955235
21028194 46 14908179772009481858
21293036 1 9943800093162777451
2748010 2 17975139747049207679
29004967 10 13118005478724209772
353137 74 10375880674872227939
369184 2 17774708827354898834
5084963 1 18409450267093282675
528862 383 17314234555933216484

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.39
1.3
1.21
1.29
0.06
-0.01
0.74
1.62
0.02
-0.22
-0.36
-0.27
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.324

>  <PUBCHEM_SHAPE_VOLUME>
130.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
