3102
 OpenBabel05082101303D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0295   -2.3285   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -0.3897   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038   -1.0889   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    1.0073   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -1.1137   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635   -1.1091    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    1.6754    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    1.6802   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6942   -0.4432    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -0.4363    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    0.9513    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    0.9583    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303    1.6363   -0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    1.6258    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -2.2005   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -2.1945    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653    2.7563   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    2.7608    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228   -1.0067   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -0.9980    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    1.4729   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    1.4817    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3102

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.09
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.09
4 0.4
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 5 7 9 11 13 rings
6 3 6 8 10 12 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00000C1E00000001

>  <PUBCHEM_MMFF94_ENERGY>
93.7725

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410571786144396621
10967382 1 18410575063209347942
10980938 120 18408885114212074146
11132069 177 18410288116534206905
11471102 20 18411133610858259756
13380535 76 18410573989457344715
14144814 61 18409448081102693616
14325111 11 18410856563950743520
14897335 6 18411978074443084278
15196674 1 18410856563934945253
15309172 13 18411708689947180499
15442244 35 18194682562398505234
15536298 74 18342739611392365164
15775835 57 18410859858180136037
16945 1 18194683666025654633
17802600 8 18410567392382218849
18186145 218 18272660021350317944
18522853 276 18341891892101199432
200 152 18130496492684708989
20510252 161 18343586260946940201
20645477 70 18342455889847481495
21267235 1 18410583880756393447
21501502 16 18410854364916815055
21524375 3 18410572889940357738
22854114 111 18335702728099808104
2334 1 18410575119023044645
23402539 116 18343010121011607844
23402655 69 18343017778848911564
23463225 33 18335419041272994700
23559900 14 18201999924562290960
25 1 18337953385362495814
2748010 2 18410014338038508077
335352 9 18050568443431857236
4028521 119 18261101951230507533
474 4 17096936982526115460
5104073 3 18410573980867040841
53812653 166 18413103957418081664
69090 78 18343578572807774055
7364860 26 18196935470018827903
9709674 26 18412269462305093190

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.92
1.9
0.61
0.07
0.15
0
-1.5
0
0
0
0
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
617.843

>  <PUBCHEM_SHAPE_VOLUME>
152.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
