46093
  -OEChem-04192411083D

 34 34  0     1  0  0  0  0  0999 V2000
   -2.1240   -0.4119   -0.8879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171    0.7065    1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    1.3902    0.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    0.8668   -0.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    0.0746   -0.3667 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4265   -0.6982   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198    0.2329   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -0.1865   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -1.8962    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    2.1158    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    1.2547    1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -0.8981   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945   -2.6076    0.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -2.1088    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    0.4246    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9303    1.7411    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403   -0.5072    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -0.7199   -2.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    0.5238   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668    0.9671   -2.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.7563   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105   -2.2954    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    2.4367   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7963    1.5355    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    3.0465    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570    0.6206    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    0.8609    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    2.2385    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -3.5501    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -2.6684    0.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    0.5615   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927    1.2281    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    2.6466   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775    2.0018    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46093

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 0.27
11 0.27
12 0.08
13 -0.15
14 -0.15
15 0.78
16 0.3
2 -0.57
21 0.15
22 0.15
29 0.15
3 -0.81
30 0.15
31 0.37
4 -0.73
5 0.41
6 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 4 donor
6 6 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000B40D00000001

> <PUBCHEM_MMFF94_ENERGY>
45.8301

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411701002045755117
10980938 120 18261108518066496471
11221954 11 17770487952666959904
11543360 7 16844713339992958557
12202030 40 11026331984625444038
122479 349 18338797917640416988
12532896 13 18336547217528711798
12633257 1 15357698621147007697
13140716 1 18187359917836902506
13294875 104 18342165653564553594
13464514 151 18272094915813872456
13764800 53 18263933304797776986
13878862 14 17828465983132781765
13965767 371 17894898655549062972
14123255 52 18409166619053271149
15342816 4 11024109836854793236
15775835 57 18412261722831547773
16945 1 18338237042462674414
17834072 32 18264771137191135676
17868525 174 17251453194049790137
1798214 55 18408042913885337869
18186145 218 18273224088010956517
20510252 161 17977105987267048442
20559304 39 18125715686745493387
20653085 51 17703242774746674223
20671657 1 18337670806606128978
20671657 53 11600004323642978151
20871998 22 9367347032961392134
21041028 32 17760357799873857874
21296965 67 10231755569911921511
21524375 3 18412824672595337887
22854114 111 18337668616446484537
23500284 214 18337111271203955344
23557571 272 17842281646596935798
23558518 356 18042405905679479466
25 1 18341617014183517398
276578 36 18260268529595104926
305870 269 18334568058054603890
4028521 119 18202566198061276681
449060 62 18261681359377099285
474 4 18409726266277140089
6333272 397 18335700602302045089
633830 44 18343019969651309533
6442390 28 18263940967368112387
7364860 26 18268708299214263246
7808743 9 18190182480386903620
81228 2 17756432916903799450
84936 182 18268987596816258081
8988823 20 13984670299682058463

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
7.33
2.47
1.25
6.52
0.88
-0.03
-6.95
-0.52
-0.43
0.74
-0.9
-0.22
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.282

> <PUBCHEM_SHAPE_VOLUME>
179

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$