440236
  -OEChem-09032121163D

 29 28  0     1  0  0  0  0  0999 V2000
   -4.1127   -0.1607    0.2515 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.0649    0.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    2.7885   -0.4832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    1.9945    1.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    0.1520   -1.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -2.0275   -1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -1.6299   -0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933   -0.4012    1.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    0.9343   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.5753    0.4611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    0.4284   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    0.5266   -0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2320    0.3922    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    1.8161    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.1960   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -1.7637   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -2.7354    1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    1.2776   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -0.4742   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    0.4882   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    1.3315    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -0.4361    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.4771    1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -3.7139    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -2.3725    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -2.8433    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    3.6260   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493   -1.9645   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635   -0.4728    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440236

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
109
182
99
138
3
115
178
174
154
118
218
53
5
91
92
21
23
247
7
228
45
80
75
149
15
226
95
89
127
185
59
136
37
124
30
11
157
19
172
170
77
96
14
31
50
169
222
238
153
29
130
234
48
69
217
55
227
26
223
198
186
216
230
85
137
32
20
241
206
164
61
159
144
171
39
135
74
72
114
139
120
239
76
147
117
98
214
162
62
242
236
213
143
231
6
18
63
145
195
201
148
132
160
100
82
51
210
165
179
204
13
251
70
90
155
41
119
87
122
173
123
42
142
16
152
129
161
141
36
88
4
211
181
49
107
86
133
58
176
219
28
212
2
221
244
243
184
43
191
200
190
240
47
183
8
94
188
73
52
110
202
237
22
81
180
194
246
113
35
38
209
27
245
199
224
205
233
203
25
24
60
9
121
56
104
249
93
250
167
97
44
248
215
232
54
67
235
84
166
207
163
156
65
17
177
128
168
189
64
140
78
57
103
146
108
106
125
101
225
112
187
158
229
116
197
220
196
192
40
34
71
102
193
83
150
79
134
66
33
46
208
10
68
151
126
111
175
105
12
131

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.51
10 -0.73
12 0.36
13 0.06
14 0.66
15 0.66
16 0.57
17 0.06
2 -0.42
23 0.37
27 0.5
28 0.5
29 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.57
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 3 4 14 anion
4 1 7 8 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B7AC00000001

> <PUBCHEM_MMFF94_ENERGY>
-12.0766

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.846

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18409167671742245537
12644460 14 18130798870887375844
13167823 11 18341613741714174839
13296908 3 18187638102994673717
13533116 47 18341328976977177163
13583140 156 18129373968564203437
13955234 65 18335145336235235104
14178342 30 17981027928084204226
14252887 29 17749394805461208913
14289901 80 18337390556137910569
15239191 94 18260830371484159983
18186145 218 18273223018770042661
20369508 70 18335417924755778962
20559304 39 17703792505244315760
20645477 70 18411695487223013479
20832881 197 18116433631005858675
2255824 54 18410576201919143470
22943178 12 17968087621260679757
23503953 91 17846782880129888091
23557571 272 16950548983018012237
23559900 14 18334855013214379253
31174 14 18410571790708214116
3286 77 18261392200387547254
5104073 3 18342461452542000835
6049 1 17967803912558253020
633830 44 17458061573626441069
7364860 26 18272368694261949300
7615 1 17274240842664512165
94968 8 18114750334986973778
9841814 1 18338235969031788146

> <PUBCHEM_SHAPE_MULTIPOLES>
301.77
9.7
2.53
1.27
10.75
0.11
0.14
3.14
1.51
-4.36
0.42
0.19
0.06
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.164

> <PUBCHEM_SHAPE_VOLUME>
185.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$