6430908
  -OEChem-05201310023D

 33 33  0     0  0  0  0  0  0999 V2000
   -1.3197    1.0826    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    0.4784    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -0.8399   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    0.0085   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828   -1.8574    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -1.3190   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    2.2084    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    1.7157   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.5136   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -2.4312   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.0191    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    0.4895   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -0.0300    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    1.1848    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.3078    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -0.6980   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -1.2223    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -2.6997   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -2.2512    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    1.7998    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483    2.7882    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    2.9142    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    0.9562   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    2.3955   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    2.3043   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    1.3441   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -2.2160   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -3.3404   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -2.6854    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -0.8079    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    1.3332   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6199    0.3903    0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353   -0.8742    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6430908

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.14
10 0.14
11 -0.15
12 -0.15
13 -0.3
26 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.14
5 0.14
6 -0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
3 1 7 8 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006220BC00000001

> <PUBCHEM_MMFF94_ENERGY>
31.073

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18199751508312585569
11132069 177 18412268345470599642
12423570 1 13580401129688951933
13024252 1 14706926241925143797
13380535 76 18410012100455836567
14325111 11 18410857633861642020
14614273 12 18334574603542324717
15775835 57 18261395516191860168
16945 1 18336560364644663773
17846911 113 18342458140304466024
193761 8 18051417266661915347
20510252 161 18343585148698012592
20871998 184 18271250528995426326
21061003 4 18202003273930277185
21339142 36 18272077331880347653
21501502 16 18268147552531403563
2297311 6 18200048334209287300
2306618 200 18334851680330599404
23402539 116 18201148927372249951
23463225 33 18333448716826585642
23559900 14 18272650148038162584
2748010 2 18047483218389428767
43471831 8 18335983086596700634
5706482 22 18338223865396956658
6333449 129 18341891904933080782
7364860 26 18055639408519182086

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
5.65
2.27
0.89
7.55
0.48
0.09
-0.19
-0.51
-1.27
-0.06
-0.31
-0.42
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.792

> <PUBCHEM_SHAPE_VOLUME>
158.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$