20861015
  -OEChem-05052415363D

 64 68  0     1  0  0  0  0  0999 V2000
   -3.3867    1.0842   -1.7068 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.0823   -0.8001   -2.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    0.2354    2.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024    1.8057   -3.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663   -0.2116    0.6488 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.9857   -0.6943    0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -0.2943    0.7785 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803    0.1261    0.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8802    1.1022    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    1.7131    1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2728    1.0589    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562   -1.0840    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4056   -0.8319   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8499   -1.0847   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -0.5760   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420   -0.1495   -1.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    0.0088   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -0.4092   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    0.6640   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849    0.5175   -2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    0.9148   -2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -1.5672    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0149    0.5583    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    1.9736    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    2.3484   -0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -2.6618    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013    2.9481    1.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3953    3.7066   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1103    4.2979    1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    4.6765    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -2.8796    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2298   -3.4467   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7447   -3.8967    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -4.4638   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011   -4.6888   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464    0.6618   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    0.6001    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    1.8749    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286    1.4837    2.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950    2.8021    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033    1.6957    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    0.9265    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -1.6313    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623   -1.7792   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730   -0.2193   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9521   -1.7984   -0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -0.4262    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3357   -1.6889   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9267   -1.6366    0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262   -0.1583    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -0.9042    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    0.7321   -3.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    1.4118   -3.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   -1.4268    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673   -1.9083    1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    2.6679    2.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    4.0325   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    5.0535    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    5.7282   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -2.2844    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -3.2828   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -4.0742    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -5.0810   -1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344   -5.4813   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  2  0  0  0  0
  3 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 47  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  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 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 51  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 26  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  2  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  0  0  0  0
 32 34  2  0  0  0  0
 32 61  1  0  0  0  0
 33 35  2  0  0  0  0
 33 62  1  0  0  0  0
 34 35  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20861015

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 0.37
11 0.27
12 0.3
13 0.27
15 0.54
16 0.09
17 0.12
18 -0.15
19 0.06
2 -0.57
20 -0.15
21 -0.15
22 0.44
23 0.54
24 0.09
25 0.06
26 -0.14
27 -0.15
28 -0.15
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 -0.5
47 0.37
5 -0.81
51 0.15
52 0.15
53 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.48
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
5 5 8 9 10 11 rings
6 16 17 18 19 20 21 rings
6 24 25 27 28 29 30 rings
6 26 31 32 33 34 35 rings
7 1 7 17 19 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
013E505700000003

> <PUBCHEM_MMFF94_ENERGY>
112.0676

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.768

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 18341887537262539017
12522641 24 16900772726916280353
12788726 201 18118143547997532191
13004483 165 18193576664618797951
13540713 5 17604733168912431988
13583140 156 17989488519989585058
13782708 43 18335700560197183714
14068700 675 18043245949557969783
14150022 121 18339923835181154112
14705955 166 18339354279725871746
15183329 4 15267342934248200372
15336146 87 18265899236738074812
15513586 35 17773592926496640288
16114785 44 18270402677398907729
17980427 26 17621312442875941085
18470217 77 18341331171035429000
19611394 137 18272087240085082480
21033648 29 18124332513945046509
21304303 282 18338509721984212029
2132832 1 17969224619046296335
22122407 14 17988913450039524168
22956985 138 17404015315797194171
23522609 53 17678486137731291380
244849 19 17773899531284483454
27425 322 17770504136467825137
3459 110 18338797935268932576
397830 11 18130514128095090086
4144715 1 18342747278346844978
44880168 125 17460020800700998134
484985 159 15357701907324055689
4938544 92 18410295783499008720
5080951 261 18341324561397538135

> <PUBCHEM_SHAPE_MULTIPOLES>
691.58
16.72
5.79
2.38
51.9
1.16
1.05
2.91
-5.77
-14.67
-1.75
-1.25
-1.17
1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
1490.663

> <PUBCHEM_SHAPE_VOLUME>
379.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$