70366090
  -OEChem-04262401083D

 51 53  0     1  0  0  0  0  0999 V2000
    0.5377   -0.2952   -0.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    1.9371   -0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    0.0279    1.1663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -2.0523   -1.2423 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    0.3173   -1.1476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    2.2524    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    2.8784   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238    3.7738    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8356    4.1852   -0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    0.5503   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -0.3793    0.4370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0106   -1.8273    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    0.0393    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    0.4279    2.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -2.8295    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.4911    1.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.4450    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -4.1474    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -3.3457   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -4.4190   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -0.7133    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    1.5607    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430   -0.7557    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.5183   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    0.3601   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6234    1.8851   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    1.8520    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    2.9652   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    2.5925   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889    4.1598    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8259    4.1704    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    4.7966   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    4.7748   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    0.4757   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    0.2282   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -0.3121    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793    1.2553    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    0.7499    3.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.4244    3.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -2.6087    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987    1.5179    1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -0.1518    2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646   -4.9614    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -3.5037   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -5.4386   -1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -1.5898    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    2.4679    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374   -1.6643    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    2.3941   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974    1.1263   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230   -0.5218   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  2  0  0  0  0
  5 25  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70366090

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.27
11 0.44
12 0.17
13 0.57
14 0.3
15 -0.15
16 0.2
17 -0.14
18 -0.15
19 0.16
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.1
3 -0.66
4 -0.62
40 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.9
50 0.4
51 0.4
6 0.27
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 cation
1 4 acceptor
1 5 cation
1 5 donor
5 2 6 7 8 9 rings
6 17 21 22 23 24 25 rings
6 4 12 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0431B38A00000001

> <PUBCHEM_MMFF94_ENERGY>
74.0398

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18200882764761597417
105312 117 18340771433970714004
107951 10 18270681961330114863
11101153 10 17829330534158433988
11763715 3 17900559061493267278
12160290 23 18119214420946376049
12714826 92 18129379469969092402
12788726 201 18261659480787670715
13004483 165 18194391423787979219
13257819 37 18337383860452370317
133893 2 17265257562509683281
13583140 156 17916855941774029816
13681431 1 17256223369448750923
13690498 29 18268158724379507886
14251757 5 18413109450697493160
14713325 29 18335706035578203571
14955137 171 17901677286890313475
15163728 17 18051983523650886613
15230672 131 18192719947777797086
15463212 79 18261381239609759802
15664445 248 17330838431274387621
15842332 3 17750772438091701714
1813 80 17693393534464044015
18785283 64 17687743840320191483
19958102 18 18342171137736546134
20101258 96 18119538875186077305
20775438 99 17263513024172453869
21120745 212 18120102924809615821
21756936 100 17531252729698539640
22393880 68 18411702110837738282
22907989 373 18265880518589766399
23366157 5 17544746834342879957
3057174 1 18051394189944819111
3388396 114 17466808381899877156
340366 18 18191025599973518430
3610482 184 17749973123614568676
4015057 19 16343121598536735832
4058900 60 17981335490845765153
44062 13 18412829101371199902
484985 159 16056603183121390319
508706 21 18271813427768001870
531348 171 18335425643360564610
58260988 587 17835252147324124225
59755656 520 17988097585771180697
633830 44 17385447609867881042
6700243 42 17838940171046950990
6786 2 18267021644477465319
7399639 24 17696177485363673008
81228 2 17979604009514089243

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
9.89
5.55
1.54
19.5
2.35
-0.44
-5.26
2.27
-10.29
2.01
-0.36
0.15
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1032.196

> <PUBCHEM_SHAPE_VOLUME>
274.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$