56680556
  -OEChem-05072413473D

 73 77  0     1  0  0  0  0  0999 V2000
   -4.1206    0.3310   -0.9572 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1591   -5.7990   -2.7473 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    3.1124   -3.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -1.4593    2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0552    1.0974   -1.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538    1.2300    0.6633 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.3254    2.6000   -0.9854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701   -0.4198    0.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240    0.1938    1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    0.2715    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -1.1856    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -0.8462    2.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.3013    2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -2.2209    2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    0.8440   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    1.4870    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6582    2.0530   -1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    3.1116   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    2.6339   -2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    2.1013   -1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    0.5977   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4769    1.0653   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    1.1187   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -1.3833    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    2.5712   -2.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016    2.0509   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -0.5227    1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480    0.5909    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698    1.0501    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805   -2.5607   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    1.1343    3.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2006    2.0624    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4834    2.1480    3.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030    2.6106    2.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -3.6877    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -2.5279   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -4.7817   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -3.6220   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.7490   -1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    0.3626    2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    1.2408    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.1945    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -1.4229    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614   -1.2718    0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.8020    3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -0.6930    3.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923   -2.2324    2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985   -3.2765    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688   -2.9910    3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -2.4340    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.1443   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199    0.3568   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344    2.3580    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    0.6444    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0431    1.7405    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305    1.6889   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6329    2.5260   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    3.5054   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    3.9520   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    2.2727   -0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    0.7854   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -1.7512    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -0.9597    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    3.3362   -3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423    2.4208   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336    0.7779    3.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    2.4415    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    2.5728    4.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0254    3.3978    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -3.7331    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -1.6600   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -5.6597   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -3.5972   -3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 22  1  0  0  0  0
  1 29  1  0  0  0  0
  2 39  1  0  0  0  0
  3 19  2  0  0  0  0
  4 27  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 60  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 61  1  0  0  0  0
 24 30  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  2  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 32 34  1  0  0  0  0
 32 67  1  0  0  0  0
 33 34  2  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 37  1  0  0  0  0
 35 70  1  0  0  0  0
 36 38  2  0  0  0  0
 36 71  1  0  0  0  0
 37 39  2  0  0  0  0
 37 72  1  0  0  0  0
 38 39  1  0  0  0  0
 38 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56680556

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 0.37
15 0.27
16 0.27
18 0.3
19 0.54
2 -0.19
20 0.09
21 0.12
22 0.06
23 -0.15
24 0.44
25 -0.15
26 -0.15
27 0.54
28 0.09
29 0.06
3 -0.57
30 -0.14
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.19
4 -0.57
5 -0.5
6 -0.81
60 0.37
61 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.73
70 0.15
71 0.15
72 0.15
73 0.15
8 -0.48
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
6 20 21 22 23 25 26 rings
6 28 29 31 32 33 34 rings
6 30 35 36 37 38 39 rings
6 9 10 11 12 13 14 rings
7 1 8 21 22 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
0360E06C00000001

> <PUBCHEM_MMFF94_ENERGY>
117.3062

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10581848 31 18051950796269506791
10816530 23 18058460979190142508
11578080 2 17622714324786797657
11763715 3 17480575388186430178
12128747 34 16588298333328511673
12422481 6 18114191774110457393
12788726 201 17981330302425232835
13165053 137 18261099760792502875
14400156 96 17767703663456971409
14840074 17 18261108547814853736
15064986 96 18117865251554927953
15264996 74 18049974939561296286
15484559 13 16092576738819918100
15815584 197 17680149577858143179
161222 619 18045500816125562285
21792938 324 17111011444014963905
44880168 125 18410849937934713366
5171179 24 17545337280651108749
581034 39 18200594692255865617

> <PUBCHEM_SHAPE_MULTIPOLES>
766.63
12.16
5.9
3.71
9.8
8.95
-0.78
-8.96
-8.7
-0.73
5.41
-1.34
-0.31
-4.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1638.025

> <PUBCHEM_SHAPE_VOLUME>
428.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$