6949
 OpenBabel05082101303D

 39 40  0  0  1  0  0  0  0  0999 V2000
    1.4972   -0.3372   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    2.0147   -0.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6949    0.6485   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.8211   -0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7278    0.2329    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.6970    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    0.4966   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -2.2205    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -1.8081   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -0.3211   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202    2.7018    0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -2.6756    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    0.2426    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.5650    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.7144    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.6555   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -2.0878   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    0.1414    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -0.2421    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    2.3566    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348    1.8146   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    1.4712   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423   -0.0257   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091   -1.8243    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677   -3.3142    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -2.3611   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -2.1761   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513    3.6094    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    3.0045    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    2.0521    1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980   -2.4971   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -2.4702    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -3.7431    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308    0.0852    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445   -1.0835    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -1.2866    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025    1.8682   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010    2.1888    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    2.2752   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  6  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  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
 13 15  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
 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>
6949

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 -0.28
13 -0.28
14 0.14
15 0.14
2 0.14
3 -0.28
4 0.14
5 0.14
7 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 13 14 15 hydrophobe
5 1 2 3 5 6 rings
7 1 3 4 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00001B250000000B

>  <PUBCHEM_MMFF94_ENERGY>
31.0514

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.247

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17549547309998103486
10967382 1 18410854382101939556
10980938 120 18411984654369943979
11471102 22 18261406541457292211
12251169 10 18263358251679230288
12382932 28 18339634564469191544
12423570 1 8788403630789412004
12696612 119 18409167701232036039
13027679 85 18049154467283796596
13132413 78 18341611490892725324
13140716 1 17978228584322571123
14817 1 12938027287893575788
15076042 46 17761208121719786116
15309172 13 18189892209184847124
15501101 241 18187652379413185599
15775835 57 18197788893126620769
16945 1 18338230573946053487
17841504 4 18336270033398175851
20510252 161 17620758718148189784
20559304 39 18411143545297034785
21041028 32 18196378013370328107
21501502 16 17978507856039171932
21524375 3 18127696151931454727
22445834 79 18411139160246169359
22802520 49 16474300718637308230
2334 1 18338514144956481807
2748010 2 18120921824764749934
305870 269 18410853286895977936
5255222 1 18335693987783280302
53812653 166 18340488979551341072
568465 68 18189069722731171416
63268167 104 18411698759940386091
7364860 26 18413393132975962759
7832392 63 18343017766111715599
81228 2 17041755963765331210

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.62
3.09
0.93
2.59
0.27
-0.05
-0.35
1.11
-1.51
0.54
0.19
-0.1
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
632.571

>  <PUBCHEM_SHAPE_VOLUME>
175.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
