109458
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.3778   -2.2092   -0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565   -0.1477    0.1354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4698   -0.0713    1.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7525    0.6000   -1.0849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9799   -0.5019    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.0486   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    0.5509   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -1.6211   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    1.3140    2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    2.0504   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319   -0.0127   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    0.2794    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -0.7637    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    0.1110   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -0.1589    1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -1.5929    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    0.9328   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -2.1691    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -1.6984   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    1.2632    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    1.6782    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0788    2.0540    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    2.0936   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981    2.5111   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    2.6734   -0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778   -1.0484   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    0.3778   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    0.5774    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -3.1373   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  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  1  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  1  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109458

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
18
16
19
14
15
11
3
5
13
7
8
9
10
17
6
12
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
11 0.14
17 0.15
29 0.4
4 0.14
5 0.14
6 -0.28
7 -0.29
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <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>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001AB9200000012

>  <PUBCHEM_MMFF94_ENERGY>
21.77

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10863314327246279788
13024252 1 15438820365922175894
137420 1 8644840419072936962
14817 1 9206087619787931272
15557651 10 17760878044882812592
16945 1 17603872221016231972
21922407 69 17550725097399581162
23211744 25 17628650935413769653
23211744 41 17097783623305684173
241688 4 17683805410622114105
29004967 10 18263927644062555054
4369600 1 17459463343108213693
5084963 1 18334563642896554875
68250623 7 17243301796787131898

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.49
1.83
1.7
2.18
0.19
-1.11
0.09
0.46
-1.02
0.71
-0.4
0.1
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.842

>  <PUBCHEM_SHAPE_VOLUME>
131.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
