90351
 OpenBabel01122615033D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -0.0780    0.2243    0.1098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1359    1.7659   -0.0543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6237    0.1613    0.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0471    2.2109   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563    1.1746   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624   -0.3981    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -0.5265   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -0.3053    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    2.5784    1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.1787    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -0.7137   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.6052   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -1.9608    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -1.6535   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930   -0.7734   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    1.9847   -0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    0.5556    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415    2.2247   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    3.2212   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    1.6562   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.7884   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.4642    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    0.0438    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -0.0055   -2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228   -1.5358   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -1.0036    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    0.6971    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216    3.6480    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.4384    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    2.3182    1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -0.9533   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -2.2423    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -1.3751    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0036   -2.8868    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.6303   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -1.1572   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066    0.1360    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -0.9753   -1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350   -1.6090    0.2976 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  6  1  1  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  6  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  1  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 15  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>
90351

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
10 -0.28
11 -0.29
12 -0.28
13 0.14
14 -0.3
15 0.14
3 0.14
31 0.15
35 0.15
36 0.15
7 0.14
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 3 4 5 rings
6 1 6 7 8 11 12 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>
000160EF00000001

>  <PUBCHEM_MMFF94_ENERGY>
40.7185

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.155

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18194110816035544420
12202030 40 17846212224657023686
12423570 1 17411295057250274489
12532896 13 17480030695985704488
12716758 59 18192428563271407478
13024252 1 16443646596246912177
13538477 17 17822848671833921848
14115302 16 17530966916788795159
14713566 1 18117278056088938464
14817 1 15035603068148486573
15775835 57 17460883886657220548
16945 1 18041271071902297217
17844478 74 17846219930107596046
18175812 5 17989199339656584804
18534176 82 18198340659022048716
19868273 325 18411417306296100196
20361792 2 18337393863088765719
20645476 183 17532655629077905493
20645477 70 17834379495816350847
20711985 344 18335693906437422681
20871999 31 18335693915043162477
21041028 32 18269014122697808705
21061003 4 17846503642461581282
21501502 16 18339926025498456205
21524375 3 16762257342200398088
22344851 262 16878794768458653196
23402539 116 18196640805350305061
23419403 2 18122879135624490716
23493267 7 18267863870252316912
23557571 272 18341902853126556316
23559900 14 18337101251894703426
2748010 2 18118666937033206341
576247 118 18267042685174153579
7364860 26 17912641607640176369
77492 1 17313663742094934674
81228 2 18266751190022969137

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.66
2.36
1.44
3.33
1.34
0.19
-2.91
-0.49
-1.46
0.3
-0.11
-0.15
0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
631.995

>  <PUBCHEM_SHAPE_VOLUME>
177.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$