85741
 OpenBabel05082101303D

 43 43  0  0  1  0  0  0  0  0999 V2000
   -0.9588    0.3874   -1.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    1.9560    0.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -0.2297   -0.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2096   -0.7346   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -1.3791    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359    0.5055   -1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -0.8656    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.1656    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    0.7671   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -1.4663    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -1.6430   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    0.4829    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    1.3182   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905    1.4370   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    0.1066    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9703    0.2526    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -1.0607    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    0.4419    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -2.1160   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -1.9123    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    1.4662   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -0.0491   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -1.7225    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -0.4224    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    1.4912   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -1.8602    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304   -2.3805    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -0.8756    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347   -1.1040   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -2.0660   -2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -2.4925   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9602   -0.4139    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485    0.8519    1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7923    1.2494    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    2.1875    0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    1.8239   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843   -0.6048   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -0.2627    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826    0.5961   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184    1.0133    1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4261   -1.8377    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653   -1.4107    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7145   -0.9337    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  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
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85741

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
45
90
88
46
57
19
62
80
66
53
26
28
51
37
13
63
78
61
56
60
82
86
2
15
91
36
42
58
17
64
79
89
44
65
23
47
27
9
41
81
73
11
72
77
76
59
35
67
14
38
85
29
16
52
75
48
69
30
3
24
87
43
68
18
71
31
33
22
25
70
84
20
49
5
50
1
34
74
55
39
8
12
40
10
54
32
83
6
21
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
13 0.66
14 0.06
2 -0.57
25 0.15
4 0.28
6 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 2 acceptor
3 4 10 11 hydrophobe
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00014EED0000005A

>  <PUBCHEM_MMFF94_ENERGY>
49.1136

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15647061421840847512
10922049 32 18131352977461177414
11132069 177 18344150289142614573
11796584 16 17095240333200070195
12236239 1 18114181934561401972
12251169 10 18040152920464512270
12403259 118 18260260824355704484
12507560 40 18337387133001262526
12670543 26 8358271344745279897
12892183 10 18262509295880309056
13134695 92 15068638105590329063
13549 16 9439398030256373625
13583140 156 18041261206478606181
14251739 40 17385445392889458307
14251752 14 11527678457505435560
14251764 18 18410300195285243737
14341114 328 18408043987748195657
14787075 74 18261392286481883851
14943859 89 17275100622112990692
15375462 478 18333448716314720532
15775835 57 18201148889244993272
16945 1 18333450941149887068
17834072 14 16877950429760104929
17834072 8 9439405722542814041
17846911 113 18272088288025382437
17862501 102 17821728325604610305
17959699 21 11383817295207388074
18222031 100 15430042028537421078
19862831 5 10159692525723745872
200 152 15285354020324826249
20261772 1 18201719578608403079
20645477 56 17917702527025173704
20871999 31 11599706381851617757
21069387 34 15647066945121220049
21119208 17 11239995668124633800
21267235 1 18260274031711929306
22079108 93 18187078503543082672
22224240 67 17775002414804399259
22854114 59 17775288248798063737
23402539 116 18335134311222783295
23402655 69 12463570681651469202
23559900 14 17978507533996161687
25 1 14908177538837465220
26918003 58 17313105263234013329
3286 77 16660361480811920764
347723 3 9007062370181173263
4047638 21 17275105037840517676
439807 62 17533787259506064499
458136 41 17060060298406000703
465052 167 18335429005929482931
474229 33 18411418419125451759
5104073 3 18266457611743789233
59682541 35 18337392759281826985
59755656 520 16773795904815686030
633830 44 14908167656038673723
81228 2 17342057689084361766
9882013 296 18411703162535059219

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.96
1.64
1.22
4.93
0.03
0.35
0.2
-4.18
0.53
0.04
-0.48
-0.37
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
669.246

>  <PUBCHEM_SHAPE_VOLUME>
200.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
