95294
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.1925    0.2178    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4902   -0.3793   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -0.6775   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0485    0.9437   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347   -1.4234   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    0.1787    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192    0.5846   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    1.2228   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -1.1444    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041    0.4769    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009   -1.2847   -0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073   -1.2817    0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    1.8008   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -2.4576   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    1.2012    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    1.1920   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    2.2575   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -1.9665    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -0.3076    0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    1.4175    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747    0.5541   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -0.3203   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95294

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
1
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
13 0.15
14 0.15
17 0.15
18 0.15
2 -0.14
22 0.4
3 0.14
4 -0.15
5 -0.15
6 -0.14
7 0.28
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001743E00000004

>  <PUBCHEM_MMFF94_ENERGY>
24.6367

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17530964678693842589
12932764 1 16805590508568441836
13024252 1 15647051573174681219
13380535 76 18411419501130351094
14325111 11 18410575046018981220
14993402 34 18410849975824203165
15775835 57 18408041792835245272
16945 1 18410012130667884941
17846911 113 18341607109851847848
193761 8 17762056944881038853
20201158 50 18202285796952607414
20645464 45 18202007633116159094
20871998 184 18129104583525195215
21040471 1 18410575046340806055
21293036 1 18411694387927429509
23235685 24 18411695474380133837
23402539 116 18271515442498830101
23402655 69 18196073471174466405
23552423 10 18044374057008949972
2748010 2 18123183773591436549
29004967 10 15213019332087165298
369184 2 16370721539068787440
528886 8 18411695491470371363
6333449 129 18342736351169400103
7364860 26 18268990878435444690

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.58
1.32
0.61
2.97
0.18
0
-1.11
-0.03
-0.35
0
-0.04
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.435

>  <PUBCHEM_SHAPE_VOLUME>
118.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
