57792689
  -OEChem-10101915523D

 27 26  0     1  0  0  0  0  0999 V2000
   -3.8931    0.1298    0.5837 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -0.3119    0.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -1.1480    0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -0.5800   -1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    0.9566   -0.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    0.9930    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -0.0531   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    0.3099    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    1.8651   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.2934   -0.2812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2062   -2.6831    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    0.0337   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3710    1.7814    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    1.6470    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -0.3567    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886    1.0480    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.2979    2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1511    1.2777   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    2.6596    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    2.3346   -1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.1932   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -2.7844    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -2.8826   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -3.4518   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915    1.9918    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    1.8438   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    2.5361    0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  8 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
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57792689

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.37
10 0.56
12 0.86
13 0.23
2 -0.43
3 -0.43
4 -0.57
5 -0.57
6 0.06
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 4 acceptor
3 6 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0371D8B100000001

> <PUBCHEM_MMFF94_ENERGY>
14.1754

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17561370603386912820
11132069 177 18334579040623362309
11543360 7 15339111360353018889
122479 349 18409169943410452545
14123255 52 18411699872627169957
14251710 61 11169917160757548553
14897335 6 18341043047860755223
15775835 57 18260266390722477680
170605 34 18201722825540284271
17834072 32 18339364183420107568
17846911 113 18411412921430149977
18186145 218 18059588961591218251
20281407 28 9079117765127273767
20671657 1 18195530290259136675
20711983 171 18337951311294283500
20871998 22 9079110038418155575
21524375 3 18341041986671556227
21947302 44 18131360704244343358
22485316 2 9151176441381019697
23382010 3 14476949112678039191
23402539 116 18201706371404561220
23557571 272 17986967429720617495
23598294 1 18046342200234907026
25 1 17989215844957414522
305870 269 18336820918567092034
449060 62 18341337695523170777
6333272 397 18409453626132300025
7364860 26 18125437518872832759
81228 2 17977383068387064299
94968 8 8862936195341915592

> <PUBCHEM_SHAPE_MULTIPOLES>
247.91
7.48
2.13
1.01
4.21
0.84
0.11
-5.3
1.29
0.04
-0.15
-0.8
-0.06
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.366

> <PUBCHEM_SHAPE_VOLUME>
159.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$