7016044
  -OEChem-12282218543D

 36 35  0     1  0  0  0  0  0999 V2000
   -1.3051    0.6754   -2.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -2.7606    0.6411 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1144   -2.7749   -0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    1.6463   -0.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    2.0593   -0.6660 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4089   -0.2726   -0.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1404    1.6641    1.6321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    1.1341    0.1185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2127    0.0750    0.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    0.5029   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -0.9770   -0.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9048   -0.8808   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484    0.6764    1.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202   -0.0860   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    0.3436    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -2.3026    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    1.2773    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    1.7709    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416   -0.5343    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -1.2470   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053    2.5571   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683    2.7782   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    1.5682   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -1.6581    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.3632   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868   -1.3914   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    1.3834    2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180   -0.1102    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0454    1.2004    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    0.8086   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -0.6066   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -0.3075    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    0.8715    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -0.5241    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    1.3455    2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9365    2.2889    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7016044

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.57
11 0.19
15 0.06
16 0.91
17 0.57
2 -0.9
21 0.45
22 0.45
23 0.45
3 -0.9
32 0.37
35 0.37
36 0.37
4 -0.57
5 -0.85
6 -0.73
7 -0.8
8 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 donor
3 2 3 16 anion
3 9 12 13 hydrophobe

> <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>
006B0E6C00000001

> <PUBCHEM_MMFF94_ENERGY>
26.1803

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.801

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18342181089634726158
11132069 177 18187648041527884375
122479 349 18058451087626920864
12932764 1 18267598913872892063
14178342 30 17894921668168074109
14289901 80 18410294679539601825
14787075 74 17986390203533209337
15219456 202 18261675848749370535
17834072 14 15285348544389210453
18186145 218 18273221876255922988
18380122 1 17967816011639030373
18785283 64 18334579023686417522
19765921 60 17917423242028019266
204376 136 18336829791984927476
21041028 32 17840309922064501850
21069387 34 11674884411405883841
21401589 2 17629746027900221528
21524375 3 18271803575059964654
21864079 5 16056873607389899769
22079108 93 18130229371161517539
22182937 141 17912077554160034016
23500284 214 18130222787203759400
23557571 272 17386004997253390621
23559900 14 17897173411999251445
25 1 17917716816181011416
2748010 2 17968940751989378623
458136 41 18337967726580336330
474 4 18272372017955103080
474229 33 18264770029025847583
49207404 50 18260271836709159218
495365 180 18119515545340612525
6049 1 17971480597995152829
6333272 397 18337112375121352764
633830 44 17918278670722833732
6442390 28 18269846465684781714
7364860 26 18197498428751951542
81228 2 17759507160384420494
90316 7 16370722604363557181
9882013 296 18040714800628360913

> <PUBCHEM_SHAPE_MULTIPOLES>
311.43
8.04
2.52
1.38
0.02
1.74
0.03
-4.89
2.84
-1.6
0.32
0.5
-0.52
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.529

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$