110365
 OpenBabel05082101313D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -3.5042    0.5048   -0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -0.6428    1.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    1.8641    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579    1.7439   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    2.2548    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.3897   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2808    1.2031   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845    0.0382   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -0.3718   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    1.5267   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0851   -1.7264    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242   -0.5346    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851   -1.5284   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -2.7726   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5394   -2.9489   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    0.9217    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    2.6215    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253    2.6924   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303    0.9734   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    3.2162    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    2.4052    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.3539   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095    2.1736   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137    0.2294    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    1.0672   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    0.0622    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -0.7343   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4353    0.3637    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2558   -0.3430   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    1.6855    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558    2.4600   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -1.8519    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -1.4929   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383   -1.2306   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7205   -3.7265    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -2.6989   -1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -3.2448   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513   -3.0438    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -3.6493   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  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 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  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>
110365

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
52
108
63
44
56
68
93
32
75
67
76
92
15
88
11
8
83
42
26
54
20
95
97
116
10
102
84
34
13
51
96
77
103
90
66
33
104
65
73
47
106
101
12
58
38
37
30
115
35
23
48
49
91
3
113
110
24
98
25
82
70
53
5
36
61
99
41
72
64
89
22
40
57
112
62
79
81
100
55
74
85
80
6
87
2
60
28
86
29
107
50
14
46
27
111
7
105
109
59
78
71
39
9
16
4
19
94
43
31
69
21
45
114
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.28
11 -0.29
12 0.66
13 0.06
14 -0.3
2 -0.57
32 0.15
35 0.15
36 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0001AF1D00000034

>  <PUBCHEM_MMFF94_ENERGY>
6.4642

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11159736 12 18410575084884897860
11197282 1 18411983542216962494
11796584 16 18267017263621450596
13955234 65 17911237544171855105
14123255 352 9799688190605105856
14123255 52 9367336038330560424
1420 369 18341614789664673702
14251740 57 18341889706411238698
14251751 18 18412542111176270746
14576447 43 18336271223452510540
14848178 5 18410848863332753730
15342168 16 8285936661319537825
15352361 1 18411135835772800618
17959699 21 8790589421825646814
193927 3 18338807715030511852
20281475 54 18340492265391759297
20621476 30 18336829689143706386
20621476 51 18201148979113012815
20767249 142 18411135840336630908
22620623 9 17023733512129282444
23403322 49 18410011039730653313
25122255 55 18269843017142398526
270888 7 8935003671999416782
3057174 1 13695854931262152513
312425 54 18060419075758925074
314194 84 18336837476008766648
316301 35 18341325686689044898
4259306 186 18334293210096249957
44062 13 18261672567331416949
5104073 3 17988927785922960033
5365585 94 18042132110193646899
559249 180 18265051336836560729
7062679 13 18339359772614820991
76465 3 18412824715697913613
7970288 3 18411979148470446526
88748 71 18336831986887529363

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
13.89
3.37
0.91
4.76
1.73
-0.07
14.52
0.37
0.3
-0.01
-0.24
-0.1
-0.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
544.732

>  <PUBCHEM_SHAPE_VOLUME>
187.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
