43738488
  -OEChem-04192406443D

 36 37  0     1  0  0  0  0  0999 V2000
    3.8783    1.0397   -0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1850    0.7585   -0.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.6586    1.0227 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    2.7024    0.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    0.9744   -1.1140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7956   -0.5091   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620   -0.6708    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.5261   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791    2.4412   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022    0.4878    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -1.6071   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.9305    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    0.0140   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -2.8670   -0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -3.0286   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    1.4070    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4122   -0.3876   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274    0.2577    1.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -0.2666    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    0.4220   -2.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    1.5337    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    2.6334   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    3.1041   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    2.7261   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    1.0489    1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    0.1329    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875   -1.5515   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -2.0738    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389   -0.0752   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -3.7228   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -4.0095    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933   -0.7938   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    0.3725    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157   -0.5733    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194    2.9874    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    3.4216    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4 16  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43738488

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.2
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.57
17 -0.15
18 0.16
19 -0.15
2 -0.87
21 0.4
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.37
4 -0.8
5 0.51
6 0.1
7 -0.14
8 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 4 donor
6 3 8 13 17 18 19 rings
6 6 7 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
029B657800000001

> <PUBCHEM_MMFF94_ENERGY>
60.2592

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.52

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18341055232772937360
10366900 7 18113624443421847314
10493431 412 18124309669240748456
11471102 22 18337667499417715235
11582403 64 16165450406118156188
12363563 72 17676498207279817059
12390115 104 17981051031093591384
12633257 1 17979643338070865025
13296908 3 17894915075266596235
14223421 5 18261671454765926125
14252887 29 18114475500029183393
14289901 80 18271802389706922585
14787075 74 17485354905355264647
15309172 13 18411977005049163436
15375358 24 17895187792994732071
15375462 6 18261949657093400508
17834072 14 17676482839828640653
1813 80 17414166702903553518
18981168 100 13757494583970254289
204376 136 18267303308095230632
20600515 1 16732986435819280469
20645477 70 18337095766715083903
20681677 76 18190447269119594693
21069387 34 11674876684390719440
21524375 3 18411412951827275738
2255824 54 18272654493854482822
23557571 272 17385722448598049069
23559900 14 17168418255997211754
2637199 183 17988935495689396740
2748010 2 18117546341141955916
31174 14 18338798896919542066
3797600 57 17346597504033993523
458136 41 18341902891533549798
49207404 50 18333725823415199112
5283173 99 17532354393373820453
6049 1 18117278047324787956
633830 44 17846504767595676940
6442390 28 18268153248053728890
7097593 13 17413880825447947691
81228 2 17689419912721425338
9709674 26 18046051680125311421
9882013 296 18408323302303582617

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
7.5
2.88
1.4
4.04
0.75
0.17
-1.38
2.17
-3.35
-0.66
0.84
-0.34
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.854

> <PUBCHEM_SHAPE_VOLUME>
205.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$