6432308
 OpenBabel05082101313D

 39 40  0  0  1  0  0  0  0  0999 V2000
    0.1058    0.4258    0.5002 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3899    0.1506   -0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6760   -0.8738    0.8708 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9226   -1.2640   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    1.1827   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -0.5256    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -1.9538   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -2.3168   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    1.4769   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    0.3209    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    1.4290   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    1.0996    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    0.9698   -0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204   -2.6098   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    2.4884   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    0.8779    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    0.2239   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -1.2942    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290   -1.4293    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -1.4659   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.1899   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    0.0418    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   -1.4312    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -3.2767   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -2.4463   -1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    2.3275   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    0.7450    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -0.3040   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.1353    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    1.8428    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    1.3386    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    0.0983   -0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    1.8367   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    0.8687   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642   -2.4268   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   -3.3775   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    3.2557   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    2.9871   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324    2.0420   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  1  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  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 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  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
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6432308

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 0.14
11 -0.28
14 -0.3
15 0.14
26 0.15
3 0.14
35 0.15
36 0.15
7 -0.28
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 12 13 hydrophobe
6 1 2 3 4 7 8 rings
6 1 3 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0062263400000003

>  <PUBCHEM_MMFF94_ENERGY>
33.4368

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.258

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18122902036563750655
11132069 177 18127693940076005898
11206711 2 18126565849730794966
11680986 33 18192992621627377058
12138202 97 18410008840559581500
12423570 1 12160890734067342691
13140716 1 17977951507434784153
13294875 104 16956464149717365545
13897977 150 18192714436616635997
14614273 12 18200027485647020803
14648413 74 17903923257921258905
14817 1 13320917910210425907
15219456 202 18263372395122613081
15490181 7 18412261739953518074
15775835 57 18341907310806828154
15852999 172 18188481355372535257
16945 1 18337106885931485377
17357779 13 17627496469875004031
18186145 218 18060138708625638072
19868273 325 18048883197175878228
20511035 2 18188498947326445086
20645477 56 18268719475283520312
20871998 184 18263936582158471425
21160774 45 18339923826590907567
21296965 12 18335143076807838165
21501502 16 18336266734588823515
21524375 3 18188759540388609265
21947302 44 18118119165219869957
220403 375 18337943519796425123
2334 1 18337956692614102665
23388829 49 16756624037055745481
23402539 116 17768798016074455334
23419403 2 17182841597969827058
23493267 7 17894922810376187088
23559900 14 18121505644682310742
241688 4 16249975014700326787
25 1 17831585275501762749
2748010 2 18265061249272478565
3060560 45 17836069083940770391
495365 180 18052798274783806829
5255222 1 18270967941621861154
6333449 129 18271245044284895560
69090 78 18412541020301978883
7364860 26 17764857009949595861
81228 2 17837770389106179906

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.85
2.81
1.15
2
1
-0.22
-2.94
0.35
-1.26
0.97
0.07
-0.13
0.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
627.532

>  <PUBCHEM_SHAPE_VOLUME>
178.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
