70702450
  -OEChem-05112414233D

 33 34  0     0  0  0  0  0  0999 V2000
   -0.4237   -0.3649   -2.2797 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    2.2415   -1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086    0.0185    1.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -1.2817   -2.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -0.7224   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7331    0.2631    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -0.8154   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    2.4864    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    1.6778   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -2.0440   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772    0.3779   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.5728    0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    3.6166    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -2.3356    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    0.8138    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -1.1371    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -1.2780    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    0.0562    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571   -1.1473   -2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.3557   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    2.8891    1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    1.8041    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217   -2.8633   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    0.9776   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705   -2.5090    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    4.1244    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    4.3559   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    3.2349   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -3.3581    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    1.7434    0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -1.7276    2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207   -1.4520    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    0.3956    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70702450

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.33
10 -0.15
11 -0.15
12 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
4 0.37
5 0.1
6 0.4
7 -0.14
8 0.06
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
6 3 5 6 10 14 17 rings
6 7 11 12 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0436D57200000001

> <PUBCHEM_MMFF94_ENERGY>
47.224

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11221954 11 17770779009689203784
11578080 2 17606949870516949277
12382932 28 18341338867574333163
128993 33 16487263196245200690
13083527 12 17840591727917737655
13294875 104 16609700060637900540
13764800 53 18340770347053616620
14142880 1 17346020268918897979
14386348 128 17203619211086557866
14787075 74 17539143057019597798
14817 1 13065480755887567143
15881359 60 18059561478116603333
16945 1 18113905986838505366
18981168 100 17275102817057738670
20905425 154 16683744004030827743
21421861 104 17330577830451269619
21524375 3 17477766784464328189
23419403 2 17610589258115589271
25610 171 18340498759234020175
2748010 2 18129112138240299941
3797600 57 17970643002432280004
6287921 2 17414167024951649328
81228 2 18266478541536088281

> <PUBCHEM_SHAPE_MULTIPOLES>
363.43
4.67
3.13
1.9
2.18
3.01
-0.55
-1.24
2.04
-1.21
0.26
0.1
-0.64
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
752.572

> <PUBCHEM_SHAPE_VOLUME>
208.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$