194391
  -OEChem-04262402063D

 38 39  0     1  0  0  0  0  0999 V2000
    3.2578   -0.9985    0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.5829    2.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114    1.8341   -1.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377   -1.5454   -0.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    1.2497    0.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    1.2127    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    0.3865    0.4335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2554    0.8289    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    1.2469    0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    0.1713    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.6882   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    1.4661   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    1.2321   -1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.2858    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5909    0.5836    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.5670   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2011   -1.8589    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494    0.1611   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7303   -1.9895   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -1.1255   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -3.2738    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    0.8252    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    2.2555    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    0.6285    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871    1.7188   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    0.1203   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    0.8605    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8013   -0.6851    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005    0.5278   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822    1.4672   -2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453    1.5881    0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -2.2461   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5970    0.8340   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -2.9911   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209   -1.4545   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -3.4792   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -3.4389    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -3.9558   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
194391

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
211
200
111
245
161
56
110
7
215
160
186
243
241
268
260
102
206
32
96
121
99
64
18
253
184
157
224
208
254
65
205
114
236
87
10
274
27
38
59
46
193
145
170
61
26
246
251
95
8
86
31
226
60
257
134
4
185
79
203
167
270
180
84
15
105
21
172
122
192
9
144
207
152
67
85
149
44
48
177
220
127
221
47
276
204
281
198
233
271
140
101
94
159
13
166
153
63
100
227
81
103
138
197
278
11
125
93
19
188
178
5
116
107
55
117
266
14
195
6
179
223
49
66
45
272
17
189
23
104
132
2
162
163
151
106
234
280
249
58
244
90
68
228
129
108
225
155
35
218
239
74
258
126
42
75
89
20
250
22
128
119
130
91
52
252
98
232
242
16
39
77
176
118
230
43
34
199
113
209
12
36
83
231
238
80
269
191
171
219
279
76
41
71
182
216
82
255
190
92
40
148
202
196
50
137
135
139
259
88
264
174
133
217
158
123
194
277
247
214
267
72
3
261
57
136
262
78
146
201
256
265
187
181
69
120
24
30
142
156
37
240
147
115
282
237
143
141
150
173
165
210
131
183
109
175
273
164
248
112
263
54
212
70
62
97
154
283
235
213
275
229
124
222
53
51
28
168
25
169
73
29
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.43
10 0.14
11 -0.29
12 0.62
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 0.66
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.06
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.42
6 0.3
7 0.42
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 14 15 16 18 19 20 rings
6 5 6 7 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002F75700000001

> <PUBCHEM_MMFF94_ENERGY>
49.7168

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17985282772323895822
10447042 23 18130782373733401780
10498660 4 13334730258598371711
10670039 82 13046211745823277030
116883 192 17749669601895773404
11796584 16 18202009819481262399
12363563 72 17345769602133180145
12410352 35 18272369771703018495
12596602 18 17418373588978202362
12617007 42 17095525110489666636
12633257 1 14548720812307852482
12895836 83 12757450361632159818
13533116 47 18342454863603238795
13885169 86 12030632519855452090
14251751 18 18341609291700469895
14251764 30 17843411683317368878
14251764 75 10086480444546329570
14341114 328 10015867570115651981
14429115 67 18272093747023988798
14848178 5 18342171146347852199
15183329 4 18187079530034842253
15210252 30 13479136808771461086
15342816 4 18059584610705315272
1601671 61 12035443952082282895
17349148 13 17704078412722007023
17818456 19 18195812864742376161
17857418 61 18343018874297583011
18186145 218 15864071017991900185
19438510 23 9078242524324472830
19784866 240 18341055133434255779
20369508 70 17917146203736928497
20626108 58 18341046406245358977
20645477 70 17604159215110366056
20775530 9 17902802860110895522
21250096 35 18202563986237067387
21315764 119 18334002905495083951
21728266 224 18131351882497607465
22079108 93 11527939063009331413
221357 26 17023177245688038989
22620623 9 17605551038012513804
23559900 14 18341045328013811673
239999 70 17632019766401696008
25222932 49 17558538355807199558
2838139 119 10953754317393409194
29717793 49 18113613500108927709
3004659 81 18408602548155694226
3009799 131 16008751312737980696
3060560 45 16878216541369707992
3472631 163 9078854973891647763
376196 1 15939809910341447172
392239 28 12463565162523684847
427121 178 13183017428321898332
439807 62 18339360894419560575
4463277 69 18336549330826318102
46194498 28 17313105284387207351
463206 1 18341048605332606859
465052 167 17275106141446789196
5104073 3 17274828004013128787
5207 123 18188208702105507550
559249 180 18272369733786524691
59682541 52 17894625955348631311
633830 44 16805322223589511873
7164475 11 18260830362815448676
76465 3 18273215287496548593
960060 61 18186525418586097734
9841814 1 17346042284821349217
9971528 1 18187361060218867333

> <PUBCHEM_SHAPE_MULTIPOLES>
403.71
12.96
2.54
1.47
10.86
1.97
-0.08
8.08
-2.5
-2.64
-0.08
-0.49
-0.84
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
846.443

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$