7010583
  -OEChem-06042102473D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.5185   -1.3913    1.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    3.0779    0.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    2.3994   -1.0296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836   -0.5829   -1.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757   -0.8031    0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -0.1146   -0.1101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -3.2964   -0.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.0838    0.6236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564    1.6748   -0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.7612    0.6656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3442   -1.9134   -0.5406 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4929    0.2197    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -1.8662   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096   -1.1368    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    0.0489   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   -0.4603   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    2.1358    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    0.6030   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -0.4994   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    1.2275    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    0.8572    1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -1.5265   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523    0.8860    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -0.7508    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -2.4777   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945   -2.2916    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    0.0148   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    1.0190   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -0.6401   -1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -3.6874    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -3.3239   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514   -0.6452    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    0.6863   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    1.7943    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    3.9705    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2940   -0.9211   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 36  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7010583

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
136
28
17
212
160
225
164
241
36
250
90
175
138
23
158
133
125
228
77
255
256
262
145
51
173
189
88
259
56
187
119
91
52
98
161
265
231
151
149
137
120
126
123
117
199
170
61
242
102
62
244
83
47
48
267
60
240
114
174
198
249
33
216
141
176
169
202
43
209
220
71
246
177
49
41
89
27
106
32
8
219
31
185
121
55
72
193
78
100
264
152
140
204
24
261
168
86
257
131
178
215
112
192
14
154
66
191
143
94
38
29
239
69
130
230
132
26
196
260
76
182
73
128
97
58
67
218
223
68
252
210
203
266
105
166
80
190
134
208
113
18
110
22
99
227
135
12
21
104
25
201
146
87
221
95
180
226
115
144
64
34
85
181
116
82
238
186
65
163
155
84
236
139
54
147
35
214
118
19
222
16
234
109
188
59
92
39
53
247
162
253
153
124
248
179
159
243
93
258
206
63
79
183
211
20
101
235
129
167
195
237
7
57
232
213
156
111
233
251
74
127
108
70
50
6
254
171
165
2
157
37
9
40
217
96
245
184
197
42
172
81
150
44
148
4
194
45
107
263
103
3
15
122
5
142
75
207
13
10
229
200
11
30
224
205

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.36
11 0.33
13 0.18
14 0.57
15 0.06
16 -0.33
17 0.66
18 0.08
19 0.66
2 -0.65
20 0.04
27 0.37
3 -0.57
30 0.36
31 0.36
32 0.27
33 0.15
34 0.15
35 0.5
36 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.03
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 donor
3 2 3 17 anion
3 4 5 19 anion
3 8 9 20 cation
5 8 9 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
006AF91700000001

> <PUBCHEM_MMFF94_ENERGY>
22.8467

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.089

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17385720318647561553
12011746 2 18188198832930090133
12715332 25 18410855460149338948
12788726 201 18263930947646786408
13134695 92 16702016517395477184
13544592 145 18202565073217402694
13583140 156 15480960540736657170
14251751 93 17458899332224297084
14251752 14 18261112929430750870
14251757 5 18336837458775870764
15099037 51 18412546504938455062
15295992 7 18262810682394015241
15442244 35 18339073920881689432
1601671 61 18337670823875091002
17492 89 18051407667152078622
17804303 29 18410292540376798189
17834072 14 17632858650691764258
18186145 218 18341039796380458937
200 152 15267344011330170482
20671657 1 18190466149933536653
20871999 31 18261960747116001918
21069387 34 16917067801695541070
21285901 2 18269563732408708998
21524375 3 18335417985275750203
23402539 116 18272643524333370534
23558518 356 18047186629423218979
23559900 14 17988640839795912160
3004659 81 18187930530924446670
3084891 72 18341610373958544290
3084891 8 18124880062197926798
312423 11 18118969337090771551
350125 39 18339365270658360427
5283173 99 18409444778837864928
59755656 215 18413105057368053303
7164475 11 17838324534513982999
7226269 152 18336823105074567992
7399639 24 17192062467446743898
9709674 26 18123183773338294035
9981440 41 17257924321931555792

> <PUBCHEM_SHAPE_MULTIPOLES>
362.32
9.79
2.81
1.08
5.92
0.22
0.06
-0.12
-1.15
-0.83
-0.18
0.4
-0.03
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.778

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
