62349
 OpenBabel05082101303D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.6982   -0.7893    0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -2.7148    0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.6362    0.8199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2420    1.5719    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    0.0240    0.0179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5615    0.9235    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    0.9226   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.6952   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    0.8317   -0.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -1.4861    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270   -0.0111   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    0.7866   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.8342    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    2.0654   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    2.4083    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780   -0.7272    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.3341    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859    1.7033    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.9565   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -0.0583   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -1.4457   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    1.6223   -1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964    0.1840   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    1.3012   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698   -1.0574   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    0.2644   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    0.0575    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.2536   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    1.1202   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948    1.4437   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62349

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
14
4
9
6
13
11
2
5
8
7
3
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 7 11 12 hydrophobe
7 1 3 4 5 6 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0000F38D0000000E

>  <PUBCHEM_MMFF94_ENERGY>
43.0258

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18334850576470899623
10353120 184 17988094360651745417
10702982 57 18114462356991569746
10857977 72 8430320138527151869
12138202 97 18270403931043613468
12423570 1 17394404106205510811
12716758 59 18269552896063802192
13024252 1 15141242212388297400
13380536 243 18260264131738296724
14993402 34 18261112950536081964
15207287 21 17561360682286681454
15775835 57 18333448759232926869
16945 1 17489873751599675064
18534176 82 18057901327402001484
20201158 50 17132120147322623796
20645476 183 18114750424906727158
20653085 51 17676776473546776932
21028194 46 18260834816706258801
21040471 1 18338222881749251619
22802520 49 17845677909244984782
23402539 116 17846771910271646308
23552423 10 18052818040354665163
23559900 14 18272931657517172896
241688 4 16896792468224926667
2748010 2 17912356829648888409
4369600 1 18060408119228930009
5084963 1 17968383445374823633
528862 383 18189048703161523275
528886 8 18113889455535685133

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.7
1.85
1.23
0.38
1.22
0.28
-1.03
0.91
-0.22
-0.24
-0.02
-0.33
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
461.374

>  <PUBCHEM_SHAPE_VOLUME>
140.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
