70244758
  -OEChem-04232407593D

 66 69  0     1  0  0  0  0  0999 V2000
    3.4713   -2.2559   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -2.5799    1.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.5218    2.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -4.2135   -1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467   -4.9084   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -1.8405   -0.3333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551    1.0456    1.8567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    0.1037    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -0.0486   -1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.1573    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -1.0322    0.3927 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3209    1.0463   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2520    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822    1.1023   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896   -0.9154   -0.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9286    0.4968   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -1.8783    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    1.1426    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    1.1471   -1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8871   -2.6402    0.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2123   -1.9524   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470    2.4388    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    2.4434   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492   -0.5841    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    3.0892   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -4.0255   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    0.6424   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -0.3036    1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6294    1.6488    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    1.2564    3.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169    0.9939   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354    2.9945    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    2.3361   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816    3.3194   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.0771    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8211   -1.0144   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892   -0.0124   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    0.3404    2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -0.8085    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -1.0869    1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    2.0161   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056    0.8713   -2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8437    1.2203    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176    2.2342    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418    1.9399   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800    0.1867   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -1.2556   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -2.9863    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498   -1.3035   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    0.6576   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -2.7911    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089   -1.8780   -1.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -2.5700    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    3.0022    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    2.9492   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    4.0982   -0.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -0.9404    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    1.5299    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    0.6117    4.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719    1.4809    3.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    2.1528    3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    0.2424   -2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791    3.7609    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -5.1181   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    2.6132   -3.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416    4.3560   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 48  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4 26  1  0  0  0  0
  4 64  1  0  0  0  0
  5 26  2  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 49  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 58  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  1  0  0  0  0
 22 54  1  0  0  0  0
 23 25  2  0  0  0  0
 23 55  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  2  0  0  0  0
 28 57  1  0  0  0  0
 29 32  2  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 33  1  0  0  0  0
 31 62  1  0  0  0  0
 32 34  1  0  0  0  0
 32 63  1  0  0  0  0
 33 34  2  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70244758

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.68
11 0.28
15 0.2
16 -0.14
17 0.57
18 0.08
19 -0.15
2 -0.57
20 0.36
21 0.18
22 -0.15
23 -0.15
24 -0.18
25 -0.15
26 0.66
28 -0.3
29 -0.15
3 -0.36
30 0.28
31 -0.15
32 -0.15
33 -0.15
34 -0.15
4 -0.65
48 0.4
49 0.37
5 -0.57
50 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.27
6 -0.73
62 0.15
63 0.15
64 0.5
65 0.15
66 0.15
7 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 4 5 26 anion
5 7 24 27 28 29 rings
6 16 18 19 22 23 25 rings
6 27 29 31 32 33 34 rings
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
042FD99600000001

> <PUBCHEM_MMFF94_ENERGY>
77.4715

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.201

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18270415927367358233
10290309 65 18339934726981365878
10675989 125 17326040759880075773
11014199 57 17977670036631987503
11513181 2 18271245993425839287
12107698 1 17604438500207793209
12422481 6 17677042448439989100
13140716 1 17976543029029959339
13690498 29 18125447659686199606
14068700 675 18195514021028378751
14114211 80 18270125583193600957
144659 39 17024293133477748212
14790565 3 18266459810899536492
14856354 85 16371305388491300850
15484559 13 15223940549574486452
19958102 18 18126577730354446470
20511986 3 17676756605139153456
20587220 17 17481452395418991609
20775530 9 18051123997958646199
21033648 29 18271231751657085897
21033650 10 18189356691704789806
350125 39 18410296926239871371

> <PUBCHEM_SHAPE_MULTIPOLES>
660.4
10.78
4.76
2.01
13.97
4.98
-0.92
-5.32
2.32
-5.64
1.51
-0.14
-0.98
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1418.132

> <PUBCHEM_SHAPE_VOLUME>
361.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$