347577
 OpenBabel05082101313D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.7439   -0.6822    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -1.8164    0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    0.3038    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -0.2856    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -0.4878    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    0.0795    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827    1.6625    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    1.4382   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    2.2296   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -0.8041   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -1.3072   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -0.3303   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -1.0824    1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172    0.4791    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.2915    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    1.8871   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    3.2875   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -1.6275   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -2.1478    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -0.5538   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -1.9876   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144   -1.8857   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -0.7556   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    0.4840   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
347577

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
3
7
8
9
6
5
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.29
11 0.28
12 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
23 0.15
24 0.15
3 -0.14
4 0.28
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 donor
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00054DB900000003

>  <PUBCHEM_MMFF94_ENERGY>
38.3782

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18334864882959314343
11206711 2 18188214182409976260
11769659 78 17632859685372934542
12897270 3 18260263053706818907
13380535 76 18049438437916347376
14128692 85 18272374165343422145
14617773 55 18059314100780176721
14911166 2 18333452044872339183
15219459 52 18271526514982690791
15477762 27 18270677683547936383
16945 1 18187370912852251794
18186145 218 18186513328717266127
201361 129 11242513506697040655
20201158 50 18333725823552394523
20645477 70 18341042034480640863
20653085 51 13768219263157711246
20671657 53 18410853235466990941
23402539 116 18337954476927962350
23402655 69 18337094762125143013
23559900 14 17621040859974563862
241688 4 18337961077897200472
25 1 18040426669048304027
2748010 2 18046076105240528162
3060560 45 18262783147359096007
449060 23 18129952173682297646
5084963 1 18272937106796540920
63268167 104 18339645671471065721
7364860 26 18130223890757309176
81228 2 18192154797866949704

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.02
1.94
0.92
2.93
0.73
0.08
-2.27
1.95
-0.97
0.12
0.13
-0.23
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.974

>  <PUBCHEM_SHAPE_VOLUME>
136.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
