13811873
 OpenBabel05082101323D

 36 36  0  0  1  0  0  0  0  0999 V2000
    2.3995   -0.4353    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    1.8655    0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2708   -0.1898   -0.4279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3422    0.8270   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    0.2245    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -1.5943    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.8053   -0.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5734   -2.6217   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -2.1998    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    0.4124   -0.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    0.8892    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    2.2175   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    0.7870    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    0.6232   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -0.2269   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    1.1737   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    0.3777    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811   -1.9406   -0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -1.6283    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.8385   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -3.5970    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054   -2.7467   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -2.2214    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -2.9241   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364    1.2108   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.4737   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    0.2145   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5625    1.2299    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -0.0495    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417    1.6232    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    2.9191   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    2.1818   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    2.6618   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0179   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    0.1583    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    1.6062   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  6  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13811873

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
13
9
12
7
8
10
2
4
11
14
15
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
4 4 10 11 12 hydrophobe
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
00D2C0A100000006

>  <PUBCHEM_MMFF94_ENERGY>
45.3185

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12491281 212 18409172125253910482
13380535 21 18411149021438658278
13380535 76 18411696582297443766
13618510 140 18337952290246296012
14648413 74 17687181993930849817
14897335 6 18410567383961095886
15309172 13 18409174302659963113
15534591 1 17273995570183209497
15775835 57 18335140890632619668
16945 1 18194121815705557187
18186145 218 18200883885320124180
18219364 16 18409455760467588033
20510252 161 18124878120920337778
20645477 56 18339361972017852128
20671657 1 18340482258207468034
21524375 3 18411979148285485830
228727 97 17775276137169656617
23402539 116 18199178662934206759
23526114 1 18123185701831240582
23557571 272 17984429808560539550
23559900 14 18202007647267170404
25 1 18342464690446044942
2748010 2 17908130337122009331
305870 269 18263361395700701494
6333272 397 18409446985980913587
6333449 129 18339644541630864159
7364860 26 18196088833196252390
81228 2 17906730654588440378

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.83
2.48
0.89
3.55
1.05
-0.19
-3.18
0.58
-0.27
0.12
-0.48
-0.18
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
545.632

>  <PUBCHEM_SHAPE_VOLUME>
164.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
