527113
 OpenBabel01122615033D

 39 40  0  0  1  0  0  0  0  0999 V2000
   -1.5369   -1.8263    0.4421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4803    0.5126    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -0.5455    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9762   -1.3066    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808    0.0903   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    1.9745    0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7009   -0.6033    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    2.3413    0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    0.3506    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -2.6780   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    1.6739    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -0.2589   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    2.4543   -1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -0.9255    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -1.2533   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -2.4162    1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -1.2349    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501   -1.9549   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366    0.7506    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    0.0648   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    2.5321    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7505   -0.4232    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.6355    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    2.1091    1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    3.4277    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -2.1086   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -3.0688   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -3.5368   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    2.3180   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    0.5257   -0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    3.5127   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4194    1.8840   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    2.3518   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -1.8029    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.2246    1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663   -1.2648    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -0.8097   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.1679   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -1.5577   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  1  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  1  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  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 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 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>
527113

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
28
27
1
10
6
17
19
24
14
11
31
8
26
3
4
5
13
21
23
25
18
22
20
7
30
15
9
29
12
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.14
11 -0.29
12 0.14
2 -0.28
29 0.15
3 -0.28
5 0.14
6 0.14
7 0.28
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 12 14 15 hydrophobe
5 1 2 3 4 5 rings
7 2 3 6 7 8 9 11 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>
00080B0900000002

>  <PUBCHEM_MMFF94_ENERGY>
23.6925

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.245

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18262234413420077893
11322862 65 17981344303891341813
11578080 2 16953337332402066484
12138202 97 18265892450330537804
12524768 44 18267302230142705523
12654903 92 18269274723864460907
12716758 59 18124038918860081658
13140716 1 18338237179642762819
14614273 12 18118120260536822341
14817 1 14315572596878504887
15001771 113 18341062898788270865
15775835 57 17824265886646091700
15881359 60 17988625398692137750
16752209 62 18189885431525792571
16945 1 18114748135509641425
17990270 104 17978790430348142923
19868273 325 18335424607487365271
20201158 50 18343866614905531230
20511035 2 16532286290152584801
20645476 183 17387997286531919946
20645477 70 17401479846331926399
21501502 16 18196653118826038672
22721475 48 18412833511627132672
22802520 49 18337677515339173147
22889148 1 18043506379136388727
2334 1 18121499330125070843
23402539 116 18270665494288312518
23419403 2 15907358846290158807
23526113 38 17700112319445843328
23552423 10 17616252919814178627
23557571 272 18343024359450634088
23559900 14 18124870154705783810
241688 4 18261954162551387657
257057 1 18195230329542457698
2748010 2 18264200490734661809
6992083 37 18199485392466064107
7364860 26 17839466926868089977
81228 2 18337403646849965584

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.59
2.88
1.12
2.39
0.63
-0.31
-2.07
-0.06
-1.17
-0.56
0.3
0.02
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
632.533

>  <PUBCHEM_SHAPE_VOLUME>
175.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$