92640
 OpenBabel05082101313D

 36 35  0  0  1  0  0  0  0  0999 V2000
    0.4698   -2.8245   -0.8526 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -0.2918   -0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.5713   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705    1.6676   -0.2821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8379    1.0004    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    2.4882    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365    0.2046   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    0.6050   -0.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -0.4389   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    3.1867    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6176   -1.4368    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108   -0.3500    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.7352    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -2.6466    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    2.3698   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    1.7767    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402    0.3465    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    3.2396    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.8238    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    0.8641   -1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461   -0.6126   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    1.0936   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675    0.0337   -1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -0.9542   -0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    0.3397    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    2.5976   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    3.5374    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    4.0712   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -1.9554    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908   -2.1901    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -0.9434    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.6365    1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -2.1493   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820   -3.6398    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -2.2679    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469   -3.3662   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 36  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  6  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92640

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
188
59
186
64
156
17
93
155
145
55
180
5
95
73
141
179
69
149
96
2
62
178
117
187
113
173
202
36
99
131
54
171
138
143
172
194
3
41
182
92
118
119
37
104
9
88
71
70
86
185
47
198
146
106
121
111
161
27
115
197
40
191
201
84
78
196
184
80
82
170
140
85
6
168
154
183
18
25
45
11
15
107
16
23
105
38
175
144
147
124
176
158
63
4
49
190
94
51
166
29
57
181
26
67
24
20
165
192
42
122
58
195
43
127
199
136
33
65
160
68
125
110
126
81
164
83
72
61
133
39
152
153
50
193
7
108
129
167
8
97
74
35
66
14
189
56
60
151
32
130
116
200
120
128
203
10
30
75
12
46
34
91
31
98
159
162
204
90
134
44
150
139
157
177
19
28
100
89
135
76
109
13
148
103
53
112
137
22
48
52
123
142
102
21
101
174
169
79
77
163
132
114

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.41
12 0.66
13 0.06
14 0.23
2 -0.43
3 -0.57
36 0.18
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 3 acceptor
5 4 5 6 7 9 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>
1

>  <PUBCHEM_CONFORMER_ID>
000169E0000000BC

>  <PUBCHEM_MMFF94_ENERGY>
30.5033

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18411421721765145072
12382932 28 18268995272012376091
12553582 1 18267590104631126225
14178342 30 17545307593562638138
1420 336 17400078574274705771
14251705 54 18408889507948196467
14251717 144 18339637962015149853
15375462 189 18412266155427662275
20201158 50 18261111868273200331
20645477 70 18339635754913727959
21061003 4 18341615901934706757
23500284 5 18193558861525376835
23526113 38 17973415760420191445
2748010 2 18269256981481090364
33824 294 18193836174889962435
58554843 112 18262800790941907131
7364860 26 18339359768441062561
81228 2 17694214474486627545
8199 65 18409448115383382046
8809292 202 17832706768603607839

>  <PUBCHEM_SHAPE_MULTIPOLES>
280.22
5.18
3.74
0.96
4.46
0.62
0.03
-2.31
-0.68
-2.11
-0.42
0.2
-0.23
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
510.776

>  <PUBCHEM_SHAPE_VOLUME>
179.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
