3782139
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -0.5506    2.6421   -0.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -0.5726    1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9047   -1.3158    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -0.8836   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    0.9315    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -0.6799   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.1721    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575    1.4772    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851    0.5974   -0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839   -1.5650   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -0.4591   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -0.9299    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452   -1.3496    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -2.3561    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045   -0.5949   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -1.9664   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    1.5191    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    1.1203    2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905   -0.4856    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.9137    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    1.0390   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -2.4211   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -1.0371   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -1.9389    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9249   -1.5315   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197   -0.1150   -1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6694    0.0556   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  6  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  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  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
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3782139

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
21 0.15
3 0.14
5 0.06
6 -0.28
8 0.49
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
6 2 3 5 6 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0039B5FB00000004

>  <PUBCHEM_MMFF94_ENERGY>
10.1974

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18335415755517414516
12423570 1 11614449535588668243
12716758 59 18125430917676449362
12897270 3 18411979139858828286
13024252 1 17386306323257479210
13571099 52 11170176653870013983
14120999 15 18040149643209507781
14128692 85 18129943523713134847
15775835 57 17096089078376502820
16945 1 18268416954338902641
19837323 101 18117573824605891200
20645477 70 17690258823141176127
20653085 51 17827936022284219586
20711985 344 18339635646837905977
20871999 31 18408314497852877719
21040471 1 17546699587967623337
21524375 3 17539974970478394288
22802520 49 18199748051006427766
228727 97 18040714753420572594
23211744 25 17895180134698862811
23402539 116 18335412465899831686
23552423 10 17971744472022311354
241688 4 18338505409256850009
27216 239 12181279949360734518
2748010 2 18194378182382394841
353137 74 18114177493243406060
369184 2 14562823157030042482
59915604 170 17896038913409769220

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.29
1.95
1.09
3.43
1.19
0.12
-2.06
-1.98
-1.04
-0.2
0.14
-0.09
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.451

>  <PUBCHEM_SHAPE_VOLUME>
131.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
