65036
 OpenBabel05082101303D

 19 18  0  0  1  0  0  0  0  0999 V2000
   -0.7726   -0.2156   -0.3522 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.9142    0.5135    0.5758 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -1.6109    0.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    0.7148    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -0.4045   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975    0.0835    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580   -0.0125    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031    0.3910   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    0.5408   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0419    1.7462    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    0.7350    1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -1.4777   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -0.2143   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -0.6725    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -0.2148    1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -0.1047   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    1.1360   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    0.7913   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    0.7533   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  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 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
65036

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
188
9
13
111
84
16
185
64
10
8
141
2
172
181
67
18
60
170
4
127
162
133
65
82
59
176
12
150
167
48
137
190
85
41
119
3
25
11
57
38
171
95
20
153
42
145
7
27
103
161
186
104
131
74
101
31
163
173
126
26
108
106
123
116
35
51
19
34
96
143
15
58
135
155
6
98
142
187
30
191
100
192
21
182
54
158
49
66
168
76
24
52
183
151
32
89
174
29
152
28
164
43
5
184
71
56
157
144
136
73
169
193
87
118
160
115
78
180
132
22
166
149
79
63
148
45
46
69
189
14
37
177
128
86
102
94
105
68
125
93
140
83
175
113
23
112
81
124
39
17
146
110
99
33
70
179
75
72
80
47
107
97
44
159
156
129
154
91
165
53
134
120
90
178
50
109
88
92
147
55
117
121
114
77
36
122
139
130
40
61
138
62

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.35
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.28
3 -0.5
4 0.33
5 0.37
6 -0.29
7 -0.29
8 -0.3
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0000FE0C00000009

>  <PUBCHEM_MMFF94_ENERGY>
3.4392

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17989489623664025472
114248 4 17060616715682099852
12932764 1 13829557675370940744
14123238 8 18187085074315433684
14325111 11 18342459192676903057
14993402 34 18408884040217146493
177051 138 10807940362277153800
190213 19 17458349628076395728
20201158 50 17917715699278394406
20211469 26 11959735962455227146
20645477 70 18338516327053660406
20711985 327 8070017883408329995
20719005 15 17917712396617270892
21119208 17 18333454244422920540
21293036 1 18343581832629779913
22485316 2 16588022420160174960
23402539 116 17917988356455384693
23402655 69 17988640753374430261
366044 4 18412544314505322379

>  <PUBCHEM_SHAPE_MULTIPOLES>
187.05
8.73
0.99
0.82
2.24
0.24
0.04
-1.53
1.8
-0.13
-0.09
-0.15
-0.06
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
314.836

>  <PUBCHEM_SHAPE_VOLUME>
127

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
