86869
 OpenBabel05082101313D

 50 52  0  0  1  0  0  0  0  0999 V2000
   -2.2121    0.3415   -0.7758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3718   -0.9888   -0.7328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7087    0.8899    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -2.0152    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3528   -0.2612    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    1.3803   -1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -1.4826    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.7130   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    1.6441   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -1.6358   -2.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8120    1.9558    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237    1.5521    1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    0.5162   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -1.6928    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    0.7396   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -0.2389    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -1.4564    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    0.0172    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    1.1821    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    0.2660   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    0.0797   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571   -2.9540    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -2.2986   -0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940   -0.5655    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236    0.0826    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    2.3295   -1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793    1.0235   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -2.2608    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -1.2507    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    2.5278   -0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    1.9090   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405   -2.6229   -2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -1.7743   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -1.0385   -2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    1.5726   -0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    2.8651   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    2.2533    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    0.8898    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    1.8440    2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    2.4708    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -2.6699    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.6978   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -2.2413    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.8741    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    2.1382    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.2807    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    1.0110    2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -0.5638   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1548    0.3545   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8007    1.1863   -1.2238 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  0  0  0  0
  1 21  1  6  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  6  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86869

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
7
15
12
6
13
17
8
22
2
20
3
11
5
10
18
14
21
9
4
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
13 -0.14
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 0.14
2 0.14
41 0.15
42 0.15
43 0.15
8 -0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
3 18 19 20 hydrophobe
3 3 11 12 hydrophobe
6 1 2 3 4 5 7 rings
6 1 2 6 8 9 13 rings
6 8 13 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
0001535500000007

>  <PUBCHEM_MMFF94_ENERGY>
70.8523

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.441

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18335704875968558755
10948715 1 18127691518147220841
11132069 177 18333447647168407578
11578080 2 15792292734314360175
12011746 2 18260832570775934445
12173636 292 17704064101600846052
12251169 10 18261121772240606785
12382932 28 18187367597127021027
12403814 3 18040429975724924109
12423570 1 11444813789732945927
12507560 40 18340781338054476659
12633257 1 17385733486363539993
12892183 10 18337400348531204275
13024252 1 14634865332362218199
13140716 1 18187087303335330380
13214271 11 18186802478178185510
13224815 77 17821443582500697996
13296909 8 18060136591322402799
13675066 3 18342182180609069322
13764800 53 18202284688576706195
14142880 1 18339630200977863901
14178342 30 18259989279253360842
14289901 80 17774147037591429642
15209294 21 18343577452258951976
15309172 13 18334290968339709514
15375462 478 18339371858884920011
16945 1 18114754745754376085
17980427 23 18411430505596264437
1813 80 15357995442205280359
18186145 218 18201431494119895080
19784866 170 18114189588066406014
19862831 5 10952052247364832104
200 152 18337944714293511047
20775530 9 15360818068768147354
21637258 2 13262979433064271481
22112679 90 17627520667868462143
22907989 373 12534768552033178456
23227448 37 17560510819622413504
23402539 116 16845282882847630455
23419403 2 17695877284402813477
23557571 272 17131265904112986422
23559900 14 17532365354066977562
25 1 12463306756074692579
27216 239 18343299284106365929
2748010 2 17681545931470168774
34934 24 17822290137286384793
4340502 62 18265624195638133049
5104073 3 18261100895021890112
598444 67 17536600608179414591
633830 44 17988920085684511244
90316 7 17603581906923304676

>  <PUBCHEM_SHAPE_MULTIPOLES>
411.59
7.57
2.09
1.72
8.92
0.19
0.22
-2.08
-2.64
-1.38
0
-0.73
-0.08
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
867.981

>  <PUBCHEM_SHAPE_VOLUME>
228.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
