36081
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -2.3848    0.7264    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -1.2786    0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -0.0932   -0.6615 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9142   -0.0544   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -1.2838   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    1.2503   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -1.0528   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.2431    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    0.1597    0.6493 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9041    0.5008   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    0.8497    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471   -1.4742    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -0.1099   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.6169   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845   -0.2651   -1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -1.4370    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -2.2092   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    1.3931   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    2.1249   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -0.9371   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786   -1.9612    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    1.0978    1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    2.2287    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -0.1530    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    0.5619   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.5072   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -0.1396   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    0.4573    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139    1.9060    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.8453    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187   -1.4748    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -2.1912   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -1.8577    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    0.9496   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    1.4680   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -0.0591   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  1  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>
36081

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
9 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>
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>
00008CF100000009

>  <PUBCHEM_MMFF94_ENERGY>
49.8526

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410857650582581772
11062470 55 17603588529804689580
11132069 177 17704061919588758326
11401426 45 18341324544006080925
11471102 20 18411696573643796453
11543360 7 17458915940867890591
12032990 46 18272940426737805575
12616999 72 18040724688170564646
12932764 1 18131628993486702494
13296908 3 18343864437219767251
13571099 22 18335422339765699498
13760787 19 17967535687613652795
13760787 5 18337119985602876153
14144814 61 18341617009619492386
14325111 11 18410295804425206033
14911166 2 18343306971976577804
14993402 34 18336274500142934924
16945 1 17703793596076195122
18186145 218 18130792269401420201
19026448 4 16660655054421152257
19026448 5 16805318920384868083
200 152 17632854209706142517
20201158 50 18412829071010912639
20528008 55 18131627906780887776
20645476 183 18115038527018183630
20645477 70 18336264539892703479
20711985 327 15626226835940490297
21501502 16 18124321506191286520
22485316 2 18409164420019264687
23402539 116 17132112407601593693
23402655 69 18411134710786749061
23463225 33 18336265652468249762
23532345 42 18340483460692536664
23559900 14 18412545414454429810
2748010 2 17983860257036389282
296302 2 17603872221095327236
3286 77 17988354867729719608
537710 114 18412830178801219160
57812782 119 17988924461459542385
69090 78 17489299810909294223

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.67
1.42
0.97
4.85
0.21
0.01
0.07
-1.16
-0.31
0.13
-0.52
-0.21
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.568

>  <PUBCHEM_SHAPE_VOLUME>
164.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
