95495
 OpenBabel05082101313D

 40 39  0  0  1  0  0  0  0  0999 V2000
   -5.3268    0.9673    0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -0.0939   -0.0566 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9235    0.8854    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    0.4948    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    0.4088   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    0.3252   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -0.0060   -0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776   -0.5609   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141   -1.4733    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -0.0832   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -1.3748    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    1.0518    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147    0.1549    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.6961    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -0.2263   -1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    0.9941    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    1.8770    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    1.2884    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -0.4144    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.3563   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    0.6745    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    1.2487   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.4705   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -0.0565   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.6561   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -1.5676   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5930   -1.4487    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -1.8339    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -2.2372   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.8260   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485    0.8570   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -1.3680    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -2.1429   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8281   -1.6780   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    0.8492   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    1.0704    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849    2.0490   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -0.8479    1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.2150    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -1.6941    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  6  0  0  0
  3  4  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  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95495

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
13 0.45
14 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
3 7 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001750700000068

>  <PUBCHEM_MMFF94_ENERGY>
21.4391

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 13542464267288662851
10922049 32 17167581583377651730
11287383 113 17603870035320996348
11401426 45 11887955445463562797
114248 4 17749107807599407508
11458722 120 18130508552325056931
124424 183 13758073017481003759
12815109 37 17060338535351487188
12916748 109 17530964670541842596
13533116 47 18341610370618560594
14123238 8 16056882429078580280
1420 363 13045945689916009913
14251731 8 16630527340635201317
14251752 14 18059860515636671428
14251764 18 17132114675808374197
15242433 33 17989205962749369590
15375358 24 13830133901268786516
17834072 14 12247683772450371170
17834072 33 16702296897018097172
17834072 8 16559032692345476013
17834076 25 14979959168558111292
18186145 218 18339909511116893001
19489759 90 13973969787658286811
200 152 12751243600975748468
20279233 1 11959733797675892941
20645477 56 17967809505185712868
20645477 70 18335422327667190426
20767249 13 12823296792883214260
22485316 2 17775281690446267406
23218964 4 17846216627035184869
23402539 116 18060697294881542268
23402655 69 18060701684454085188
23532345 12 15769493217881942441
23557571 272 16226329205338331799
23559900 14 18411416259342224016
26918003 58 14476958991382427462
300161 21 17489583485362849736
42788 4 18273215300423609396
474229 33 12468640529793914537
5283173 99 12391249157657960691
58051976 100 16056591088704519861
633830 44 18339353158259534253
9882013 296 11314302841288354846

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
12.63
1.19
1.1
2.07
0.3
0.06
-1.26
0.27
0.66
-0.18
-0.74
0.07
0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.126

>  <PUBCHEM_SHAPE_VOLUME>
179.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
