15294281
  -OEChem-12282218223D

 31 31  0     1  0  0  0  0  0999 V2000
   -4.1933    0.8698   -0.9518 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088    1.6122    1.5824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -1.9146   -1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -2.3807    0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    0.4532   -0.2001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    3.3143   -0.6368 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281   -0.5197    0.7536 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -2.1758   -0.4675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    1.8615   -0.6076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3282    1.5158   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -0.1959    0.5616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1232    1.3184    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    0.0242   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    0.6594    0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.9764   -0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -1.5999    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -1.8656    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    1.4762   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502    1.9639   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    1.9368    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   -0.3304    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900    0.2749   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    1.6570    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569    0.2006    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    3.7073    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    3.5438   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778   -0.0430    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -0.9317   -1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -2.5589    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346   -0.4159   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542   -2.8265   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 13 15  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15294281

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
200
14
163
22
7
98
54
205
188
110
26
91
92
15
46
156
198
60
213
121
185
41
138
82
174
201
86
50
190
184
164
208
144
108
93
72
159
84
132
2
149
206
207
152
43
61
114
165
113
134
183
199
31
106
70
71
87
162
39
170
148
117
52
136
59
140
90
35
96
154
5
80
103
51
109
131
146
11
157
203
171
66
99
88
100
187
158
4
210
129
53
209
9
95
178
49
196
74
122
85
155
160
112
204
28
37
147
34
12
133
8
63
181
143
130
56
151
172
24
77
125
47
65
79
175
42
48
36
135
104
167
211
161
168
83
73
137
115
69
44
40
177
182
27
97
78
191
126
180
139
23
141
20
119
192
21
111
176
166
62
195
101
67
75
58
6
194
76
128
29
55
94
179
197
107
123
38
202
153
3
16
145
102
33
57
32
116
186
173
10
105
193
118
17
127
150
124
81
189
169
30
18
13
25
19
45
120
212
68
89
142

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.41
10 0.18
11 0.36
12 0.57
13 -0.33
14 0.23
15 0.08
16 0.66
17 0.04
2 -0.57
22 0.37
25 0.36
26 0.36
27 0.27
28 0.15
29 0.15
3 -0.65
30 0.18
31 0.5
4 -0.57
5 -0.73
6 -0.99
7 0.03
8 -0.57
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 3 4 16 anion
3 7 8 17 cation
5 7 8 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00E95F4900000001

> <PUBCHEM_MMFF94_ENERGY>
20.8829

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17988918930364520157
10922523 26 18259704514695678549
116883 192 18264485087958009220
12382932 28 18131072631955318338
12553582 1 18338530629193899110
14178342 30 18268704081503416992
14251705 54 18338242685849260890
14787075 74 17197696322463534160
15375462 189 18128266785576275779
16752209 62 18046621205441839769
17990270 104 18337396053416227762
20291156 8 18410581677765276770
20645477 70 18408322189738293317
21501502 16 18267028426188510557
2255824 54 17975705196557907724
23532345 88 18188776174590965284
23559900 14 18341324557165776984
34934 24 18408600353500998928
57005193 9 18341885256202614614
58051976 100 18264778821240276757
6338986 31 18336266756301134264
74978 22 18335984250669493981
81228 2 18053674581081681536

> <PUBCHEM_SHAPE_MULTIPOLES>
316.17
6.76
2.96
1.05
2.09
0.47
-0.07
-2.65
0.16
-0.49
0.31
0.26
0.1
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.822

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$