22833539
  -OEChem-06042102493D

 75 78  0     1  0  0  0  0  0999 V2000
    0.6470    1.2941   -1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    3.6664    0.6934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9313   -1.4976   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8264    2.7378    1.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3191    1.6041   -0.8601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451    0.5327    0.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -1.0475   -0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2860   -0.8290    0.9404 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7847   -1.0734    0.7226 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3027   -0.0980   -0.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8508   -0.2588   -0.6326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9644   -0.7930    0.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9208   -0.0460   -1.4138 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4370   -0.1803   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   -0.0928    0.7237 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5540   -1.6521    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -0.9036    2.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.5319    1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767   -1.0305    1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    0.7900   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -2.4869   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -1.1989   -0.6140 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6231    1.3655    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -1.6490   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    2.2225   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1475    2.3431    0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5058   -0.9059    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -0.4764   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774   -0.9051   -0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0124   -0.6838   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    0.9927    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1572    1.7919    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    0.2220    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -2.1083    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    0.9160    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    0.2784    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -0.1866   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330    0.6277   -2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -1.1209   -2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682   -0.3671    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -2.7013    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322   -1.2698    3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    0.0667    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -1.6642    2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875   -0.9694    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -2.5307    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -2.0693    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923   -0.8354    2.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.5415   -1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    0.7372   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -2.7768   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -3.2419   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101   -2.5878   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -2.2776   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    1.6850    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457    1.4399    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603   -1.7924   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -1.7536   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921   -2.4776   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    2.8955   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    2.5728   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2126    2.1580   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.8881   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    0.0673    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6925   -1.6415    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487   -0.6599   -2.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.8848   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    0.6054   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043   -0.0876   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7278   -1.8546   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374    3.7157    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599    1.1711    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7266    0.1401    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8065    1.6245    1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4464    3.2438    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 63  1  0  0  0  0
  2 26  1  0  0  0  0
  2 71  1  0  0  0  0
  3 30  2  0  0  0  0
  4 32  1  0  0  0  0
  4 75  1  0  0  0  0
  5 32  2  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 72  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 25  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 54  1  0  0  0  0
 23 26  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 29  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833539

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
13 0.28
2 -0.68
26 0.28
29 0.06
3 -0.57
30 0.57
31 0.36
32 0.66
4 -0.65
5 -0.57
6 -0.73
63 0.4
71 0.4
72 0.37
75 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 32 anion
5 7 8 12 16 18 rings
6 11 15 20 23 25 26 rings
6 7 8 9 10 13 14 rings
6 9 10 11 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
015C698300000002

> <PUBCHEM_MMFF94_ENERGY>
107.7336

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.233

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15647050512439117726
10554248 39 17203332161004888613
10693767 8 11887411178792589612
10816530 90 17988640817583000384
10906281 52 18187093874703929871
11408170 132 14979684235133084913
11456790 92 17240471490833751792
11578080 2 18045781453942353112
11646440 116 17313099765486152428
11991303 11 15697990886439233077
12035758 1 16226041227807280882
12236239 1 18335420175413730575
125118 31 18343303669315811401
12539765 74 18341899584377545023
13533116 47 17894622639924067962
13782708 43 8646499517626156851
14040221 8 17702961218561249788
14251757 52 18342738533102652193
14849402 71 17968945313603687309
15082195 135 17203615899793646824
15131766 46 17771896393198417144
15183329 4 14117798012132197039
15352257 5 10737283537510953665
15475509 35 11891321076585023420
1577012 14 18335420167161191751
15840311 113 18408042896684298397
16994733 274 18341047501636236241
1979834 28 16805036325012978690
2026 5 8862946070348117625
21033648 29 17896040013464657672
21130935 74 18113898277731542259
21267235 1 16515960368627214986
21424621 283 18411422825746079835
21521239 73 12031788067303482869
21521721 280 17385447634825411579
21781051 124 14851612046697963346
21781055 127 18114187450127929644
21792934 111 17023445504585973942
22149856 69 16443347516573704605
23559900 14 13758063139078055971
23576562 1 15769193056462921585
24771293 8 17968657236824081196
3178227 256 16009038276239693279
3383291 50 12613047089337673105
34797466 226 18343021129382331862
3633792 109 17988652882963506630
3918712 181 18131068234088753521
4093350 32 18411985762946552662
4340502 62 16950276334726647402
465052 167 13190335777531901822
5104073 3 16226900019334394432
5718773 13 8430315728038765953
5758199 1 17894915135665319875
59682541 52 15267068025437494788
6328613 192 18273497884135028177
70251023 43 18199757956034962622
9689198 14 18411144632419548619

> <PUBCHEM_SHAPE_MULTIPOLES>
624.22
22.6
2.58
1.87
48.03
1.93
-0.17
18.54
-3.61
-0.98
-0.48
-1.42
-0.36
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1300.922

> <PUBCHEM_SHAPE_VOLUME>
352

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
