56923423
  -OEChem-04252423293D

 62 65  0     1  0  0  0  0  0999 V2000
   -3.8605    3.7937   -0.3276 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -5.0771   -0.0739 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    0.9418   -1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -0.2120   -0.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    1.7124   -0.2722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -0.4022   -0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    2.5740   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658    3.7916   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    1.8006   -1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    3.4278    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    1.4398   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    2.6689    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    0.1857    0.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9041    0.9626   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -0.8512    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -1.2469    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -1.7716   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.2488   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.4144    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    1.6076    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -2.2059    2.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -0.6580    3.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -2.3736    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -2.7913   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -2.0579   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -2.7693    2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    2.2554    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -4.0973   -0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480   -3.3640   -2.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -4.3838   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525    1.7722    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9332    2.6768    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5330    3.8169    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    2.9326   -1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    4.2812    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    4.5248   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    2.4170   -2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    0.8855   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    4.3427    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    2.8219    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    0.7037    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687    0.9646   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359    3.3356   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    2.3653    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    1.6294    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    0.9340    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -1.1246   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    2.2635   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0353    1.4713    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -2.5250    3.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.4037    3.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -0.7806    2.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -1.1509    4.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491   -2.8081    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -2.5837    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -1.3013   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -3.5150    2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -3.5865   -3.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -5.4005   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451    0.8182    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521    2.5007    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429    4.6624   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 33  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 45  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 20 27  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  2  0  0  0  0
 23 54  1  0  0  0  0
 24 28  1  0  0  0  0
 24 55  1  0  0  0  0
 25 29  2  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 31  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  2  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56923423

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.08
13 0.5
14 0.57
15 -0.14
16 -0.14
17 0.12
18 0.57
19 -0.15
2 -0.19
20 0.24
21 -0.15
22 0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.14
28 0.19
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.11
4 -0.57
45 0.37
47 0.15
5 -0.73
50 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.48
60 0.15
61 0.15
62 0.15
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 27 31 32 33 rings
6 15 16 19 21 23 26 rings
6 17 24 25 28 29 30 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
0364951F00000001

> <PUBCHEM_MMFF94_ENERGY>
98.2278

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 17609536807108860969
10190206 1 18267862976704428349
10985338 1 17680116653150451063
11421498 54 18048027764587887139
11582403 64 18192459499989601186
11763715 3 17190893613799665114
12293681 160 17398368206411627703
12788726 201 17615697670689835052
133893 2 16881559065603558650
14790565 3 18412545379778479245
14955137 171 17976261231444709562
15219462 58 17698689787611951650
15420108 30 18410005520581835141
15439362 3 18270688563037882972
15664445 248 17833839261205712930
15684973 49 17987491819315757087
16114785 44 17974862970799010512
18681886 176 18268426824200096864
20739085 24 17978220565539696626
21033648 144 18114458964680108629
21033650 10 17903942263605660308
23558518 356 18047758384096702620
23559900 14 17834124040030476613
283562 15 17830447641596243042
3411729 13 18188780435246502164
38695281 34 18412268302653237292
9896288 288 18264778829350442947

> <PUBCHEM_SHAPE_MULTIPOLES>
654
9.66
6.9
2.26
8.73
3.22
1.17
-16.06
1.24
-0.56
-2.15
-1.44
2.09
-2.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1390.55

> <PUBCHEM_SHAPE_VOLUME>
365.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$