70177870
  -OEChem-04192416423D

 61 64  0     1  0  0  0  0  0999 V2000
   -3.0413   -1.0809    1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -1.7554   -1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7883   -0.1565   -0.6679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -0.8841   -0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8470   -1.1617    0.5850 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8174   -0.9962    0.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -0.5162    1.5417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4004   -1.3565    0.4921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1910   -2.2797    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417   -1.4320   -0.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2261   -0.4140   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7294   -2.0919    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589   -1.1243    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.5422    0.3511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4151    0.9758    0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    1.8277   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741   -1.1750   -0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    3.2950   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -1.4410   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909    4.1803   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893    3.7666   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305   -1.1875    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -2.1341   -1.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    5.5374   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    5.1235   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582   -1.6524   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    6.0089   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -2.5894   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966   -2.3500   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228   -1.3974    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -0.7061    1.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057   -0.2908    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3026   -0.7863    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420   -3.1447   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834   -2.6675    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280   -1.9454   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171   -0.8848   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903    0.5155   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675    0.2057   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696   -2.7946    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8412   -2.6783   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.9131   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -1.0187    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7762   -0.6322    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7195   -1.6855    0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    1.3373    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    1.1717    1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    1.7176   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382    1.4338   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -0.5071    1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149    3.8241   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    3.0859   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -2.3607   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    6.2267   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    5.4906   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    7.0654    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602   -3.1283   -3.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407   -2.7106   -1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921   -1.7363    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4418   -0.5003    2.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    0.2540    3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 12  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 50  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  0  0  0  0
 21 25  2  0  0  0  0
 21 52  1  0  0  0  0
 22 26  2  0  0  0  0
 23 28  1  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  1  0  0  0  0
 25 55  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  2  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  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 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70177870

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.57
10 0.33
11 0.27
12 0.27
13 0.57
14 0.36
16 0.14
17 0.57
18 -0.14
19 0.12
2 -0.57
20 -0.15
21 -0.15
22 0.31
23 -0.15
24 -0.15
25 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.9
30 -0.15
31 -0.15
32 0.16
39 0.36
4 -0.73
42 0.37
44 0.36
45 0.36
5 -0.99
50 0.37
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.55
60 0.15
61 0.15
7 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
1 7 acceptor
5 3 8 9 10 11 rings
6 18 20 21 24 25 27 rings
6 19 22 23 26 28 29 rings
6 7 22 26 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
042ED44E00000001

> <PUBCHEM_MMFF94_ENERGY>
82.3059

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.004

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18049445044209661923
10165383 225 17632292428775337754
102385 1 17687469374556879051
10411042 1 18410296891057291317
11331351 85 18131068230078187017
11456790 92 18113629976220543657
12166972 35 18272376399486110643
12342043 65 17702111266367313982
12516196 113 18408886234972230687
12788726 201 18115867391038845443
13383665 225 18266195954696007836
13540713 4 17842554051510136966
13617811 41 18411429405815553206
13782708 43 17915184516575740758
13785724 45 18411705408391972424
13835254 42 18338517413732542710
14068700 675 17894912906097018388
14068700 686 18199187287582023486
15021287 119 18341896321061924527
15183329 4 14707207712412364619
15198563 99 18267028258400489461
15419008 47 18201714025173472304
15439362 3 18121784095506049281
15775530 1 17338455384054468494
15927050 60 17618508018262941876
15968369 153 18201141188438002716
16090146 7 16805897173919209002
1813 80 18413116056103687874
20238998 120 18411697677804520881
2132832 1 18200888339607860385
21927370 108 18338246976853360107
23559900 14 18265052604200020955
23845131 108 17400918600974008964
24771293 8 18130212878466190058
3103668 31 18190181183797501461
3534868 343 18190198827222239558
469060 322 18338244751991930664
508706 21 18053091832120556812
5385378 56 18049728709255579729
6004065 56 18336547217618545115
7399639 24 18129933491334507622
9658208 31 17691695485200433524
9962374 69 18268427014223968159

> <PUBCHEM_SHAPE_MULTIPOLES>
621.9
18.18
6.8
1.49
21.37
18.92
-0.19
-23.61
-5.3
-0.5
1.64
-2.47
-1.03
1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1334.363

> <PUBCHEM_SHAPE_VOLUME>
342.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$