102815
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -0.6348    0.9272    0.4375 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842   -1.3539    0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    0.4044   -0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    0.4286   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.0401   -0.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3850    0.8043    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    1.2033    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -1.0285   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -0.1899   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -1.3449    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    0.1094   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577    0.8715   -1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792   -0.0750   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -0.1334   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919    1.4615   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058    0.9742    1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    1.7938   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    1.2648    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    0.7466    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    2.2269    0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -1.4919    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -1.6601   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599   -1.0304    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -2.0365   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -1.8366    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -1.3174    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9065   -0.7609    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855    0.7995   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084   -0.2065   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  6  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102815

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.57
4 0.06
5 0.23
9 0.65

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
3 3 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001919F00000049

>  <PUBCHEM_MMFF94_ENERGY>
19.1022

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17676492735032455036
11062470 55 18131351912372493765
12932764 1 18059022794844500886
13380535 76 18333452032383264611
13571099 22 18409736149091560958
14325111 11 18408608088668403836
14897335 6 18334292067840787835
15775835 57 18260270762967334964
18186145 218 18272381874957502424
190213 19 18187367636103538421
19422 9 12103580674876070204
20201158 50 18272938210640104503
20279233 1 18273218620475462150
20528008 55 18413387644181552297
20606313 2 17917989512023335064
20645477 70 18060140912297139758
21119208 17 18040437676669565229
21293036 1 17775283876558305637
22485316 2 18060697312393519495
23402539 116 18272644611208276181
23402655 69 18340200804942756597
23559900 14 18411982481701970192
3248919 1 17749671908245471846
522135 26 12251899287394145736
57812782 119 18343866602236673220
7364860 26 18268429027671858866

>  <PUBCHEM_SHAPE_MULTIPOLES>
224.36
7.8
1.32
0.86
3.48
0.2
-0.03
-0.52
-0.62
-0.34
0.26
-0.27
-0.09
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.153

>  <PUBCHEM_SHAPE_VOLUME>
147.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
