60167859
  -OEChem-04232408453D

 47 50  0     0  0  0  0  0  0999 V2000
   -3.3509   -1.3292   -1.7270 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    0.0727   -2.1745 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293   -2.0660   -2.2477 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306    1.0452    0.0937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    0.4127    0.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358    1.9725   -0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8026   -2.0235   -0.7723 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    1.3363   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    1.9666   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.1570   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -0.1840    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0114    0.8955   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    1.1877    1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    0.3059   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    0.5982    1.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -1.0955   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    1.3458    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    0.7872    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814   -0.4544    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296   -0.2050    2.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0228   -2.0279    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404    2.5971   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6821   -1.1023   -1.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -1.1374    2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4185   -2.0489    1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607   -0.0973    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953    2.8577   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965   -1.4141   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106   -0.7021    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6304   -1.6507    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    2.8691    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    2.2895   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    1.0079   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    1.5222    1.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209    0.1228    0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    0.0011   -2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.4778    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    0.4981    2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -2.7481   -0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    3.3649   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1799   -1.1539    3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1522   -2.7747    2.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239    0.6654    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    3.8144   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9667   -1.7738   -1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150   -0.4351    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5934   -2.1505    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 18  2  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 30  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
 17 22  1  0  0  0  0
 19 26  1  0  0  0  0
 19 28  2  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  2  0  0  0  0
 22 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167859

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.34
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 0.41
18 0.62
2 -0.34
20 -0.15
21 -0.15
22 -0.15
23 1.16
24 -0.15
25 -0.15
26 -0.15
27 0.16
28 0.16
29 -0.15
3 -0.34
30 0.16
33 0.15
34 0.15
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.87
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.62
6 -0.62
7 -0.62
8 -0.14
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 donor
1 7 acceptor
3 4 5 17 cation
3 5 6 18 cation
6 11 16 20 21 24 25 rings
6 5 6 17 18 22 27 rings
6 7 19 26 28 29 30 rings
6 8 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039616B300000007

> <PUBCHEM_MMFF94_ENERGY>
96.4597

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.739

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13183024012084600872
10029044 110 11958911269655575963
10554248 39 8718278875610401512
10930396 42 16271933701707560451
11273773 42 12035437338613388319
11545043 162 18341890766793881592
11761917 87 16700909181329071494
11963148 33 18114177485540566058
12106331 60 18261385629208689544
12166972 35 17095529542774635877
12422481 6 17845674619943575597
12760667 363 18334299790292122297
13560911 23 15267335237012704307
13668630 136 17676489475067926882
13782708 43 18411978053606746376
14849402 71 16629951266069151408
14950920 106 16630240411398256089
15183329 4 18407755933293602706
15326921 28 17272030670360130617
15352257 5 18060418006834579950
16992610 120 16443334349000683999
16992779 147 16772373227955941608
16994733 274 12031780350017781710
17780758 139 17131836465112433833
18927931 339 18334858312271482485
19303781 99 18261670475576848750
2026 5 18113337513594812251
21033648 29 12894807951476001665
21756936 100 13830128395305569661
22288116 15 14923950063044440763
23522609 53 17914084076660249672
23576562 1 13118868664478069146
24771293 8 13254495576101543130
249057 25 14117216395972002232
2748736 6 8790887354721396566
312425 54 16917078753983666607
3383291 50 18259988197344050682
3663271 9 16773794831453630874
392239 28 16917069979333819273
406291 66 18114186362462090890
4169191 19 8358253757292273282
5104073 3 16199604459129428496
543368 44 8214148456304602451
5718773 13 18335706069563278562
58083652 198 16773783810040633496
5937810 71 10737290125779834718
6289498 60 11239417274287624022
6431902 208 18334575732981735691
6608658 132 12468622959478319551
9953998 17 17203330009395188091
999808 66 18412265025751134070

> <PUBCHEM_SHAPE_MULTIPOLES>
575.64
25.41
2.54
1.85
34.99
0.72
-0.34
-20.44
2.65
-2.63
-0.07
-2.79
-0.9
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1277.657

> <PUBCHEM_SHAPE_VOLUME>
306.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$