20519098
 OpenBabel05082101323D

 29 28  0  0  1  0  0  0  0  0999 V2000
    1.4884    1.7427    1.0151 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1892   -0.8944   -0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    0.9521   -0.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4539   -0.0605   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414    1.2058   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    0.7947    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511    0.2954   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -0.9027    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -0.6423    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -1.6863    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5352   -0.8045   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    1.7115   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.4832   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -0.7224   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    1.1981   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    2.2482   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    1.4876    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492    0.8763    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -0.3086    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621   -1.6247    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -1.3847    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -0.8592    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -2.3795    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -2.3137    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117   -1.0691    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -0.0458   -0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -1.7872   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -0.7439   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    2.9087    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  6  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20519098

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
148
116
89
165
19
175
49
73
2
10
9
156
152
84
25
115
80
79
22
99
110
69
48
158
111
43
6
76
36
146
123
29
106
18
51
117
130
164
33
62
113
93
136
83
21
37
87
64
55
98
66
105
102
114
97
141
12
118
153
96
108
53
41
46
140
32
126
143
135
129
122
109
159
168
50
59
132
169
24
70
35
61
81
15
31
138
95
166
92
8
11
160
17
128
74
78
7
13
107
23
162
134
127
54
125
88
112
121
94
86
154
65
119
47
30
58
167
63
28
38
71
77
4
45
171
137
172
85
34
104
57
150
3
103
5
157
56
151
60
72
68
170
14
39
147
82
75
91
144
163
100
155
44
173
174
145
142
101
120
131
124
133
90
149
40
20
52
67
16
42
139
27
161
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.57
29 0.18
3 0.29
5 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
013918BA00000074

>  <PUBCHEM_MMFF94_ENERGY>
20.2603

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9727630618163495859
10857977 72 16988848280602218289
11769659 78 18114460055010450970
12932764 1 18411427215176223933
14128692 85 17969793986034389318
15775835 57 18340497728304777609
16945 1 17968392185823181428
17841504 4 18341609300269409632
20201158 50 17603304829998256450
20653085 51 11095588044210045770
20653091 64 18342741823232243328
20828058 19 18409164420383229151
21501502 16 18188210888349518597
23380061 451 18337684030825725184
23552423 10 18113910376448004085
3248919 1 17022908951396227517
5084963 1 18408891749609687261
528862 383 18059004124273778593
581208 293 18188488094012438992

>  <PUBCHEM_SHAPE_MULTIPOLES>
224.36
4.81
1.71
1.17
2.71
0.12
-0.09
-1.49
-0.25
-0.64
-0.47
-0.19
0.04
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.701

>  <PUBCHEM_SHAPE_VOLUME>
145.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
