92116
 OpenBabel05082101313D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.8154   -0.2724   -0.4744 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1542   -0.6669    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    0.5727    0.5812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5355   -0.5672   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434    2.0015    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568    0.5614    0.5712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1213    2.0180    0.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3292   -0.5110   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453   -1.8446    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    2.6678    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -1.6930   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    0.0329    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -1.4919    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637    2.2008   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -3.0083   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.0300   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    0.4982    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    2.1277   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5106    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    0.5641    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    2.6219    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -0.3643   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597   -1.4066   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    0.3419   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929   -1.9254    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -2.7741    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -1.7823    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    2.6994    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363    3.7151    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    0.3628   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614    0.3743    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -1.9390   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -1.9132    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987    1.6674   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411    1.8653   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    3.2617   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887   -2.9824   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4923   -3.3071   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -3.7764    0.0898 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  4  1  0  0  0  0
  1 16  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  1  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  1  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  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
 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>
92116

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.06
11 -0.28
13 0.14
15 0.14
16 0.1
17 0.1
2 -0.19
3 -0.19
4 -0.18
5 0.09
6 0.14
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
000167D400000003

>  <PUBCHEM_MMFF94_ENERGY>
45.9696

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.244

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18124034791074860827
11086676 242 18336847319751965121
11132069 177 18053093214614703624
11206711 2 18337107869537070789
11321824 6 18195224664312042594
11680986 33 18050011292206856051
12423570 1 11887671732408152970
12524768 44 18267584804562543539
13140716 1 18194681694683372898
13172582 1 18342751718820926163
14178342 30 17693650828932581795
14251711 518 18195807585831761234
14614273 12 18118692006609600757
15001771 113 18270129035635072689
15076042 46 18121497955936100122
15375462 175 18269567035075372802
15490181 8 17474107592528827848
15852999 172 17469578738356658860
161256 15 18338517559540137836
16945 1 18410005550561729218
193761 8 17981044433617207427
19868273 325 18410862095884523134
20510252 161 18128820729268081656
20588541 1 18194129512487216809
20645476 183 17825966814075406206
20645477 70 17548690138096680719
2334 1 17906452482415043914
23388829 49 17189247734981039847
23419403 2 16334344248640919891
23552423 10 17762054741499850295
23557571 272 18130525067350101300
23559900 14 17983295920864287470
241688 4 18337674242526711888
2748010 2 18339917130309858776
2897 32 17330552562667140333
427121 178 15835690217649629825
5255222 1 18339073912339493928
7364860 26 17912090756461713848

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.83
3.24
1
1.13
0.26
-0.18
-1.34
0.02
-0.71
-0.31
0.07
0.15
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
647.639

>  <PUBCHEM_SHAPE_VOLUME>
174.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
