70838197
  -OEChem-04252423153D

 39 40  0     0  0  0  0  0  0999 V2000
    2.1981    2.3996   -0.8408 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9750   -1.7023   -0.6851 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041   -0.0640   -0.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151   -3.5803    0.4109 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    0.8244    0.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950    2.9887   -0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212   -1.3604    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1982    0.1141   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985   -2.2928   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    0.9004   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    0.7395    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    2.2272    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    2.0201    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    1.1846    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -4.4715   -0.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    1.2277   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    0.1663    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7411    0.2527   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.8087    0.9605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.7655   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2249   -1.1994    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -1.8121    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -0.8655   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    0.6923   -1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112   -2.4329   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -1.8386   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    1.7335    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3565    0.1216    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782    0.8416   -0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524    3.2155    0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    2.2607    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -3.4424    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -5.4328    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -4.0619   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -4.6666   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562    2.0160   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    0.1184    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827    0.2858   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -1.6021    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70838197

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 0.46
12 0.32
13 0.34
14 -0.14
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 0.19
3 -0.82
32 0.36
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
5 -0.57
6 -0.51
7 0.37
8 0.37
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 cation
1 4 donor
3 3 5 10 cation
3 5 6 13 cation
5 1 5 6 10 13 rings
6 14 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0438E7B500000002

> <PUBCHEM_MMFF94_ENERGY>
35.414

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18269276755193853991
11806522 49 18412828005980849256
12553582 1 18336558113733953096
12839892 36 18266162947708853098
13083527 12 17825369809827650042
13122387 1 18268431226769116871
14251705 54 18337676312922754219
14787075 74 17917710262282854024
19433438 38 18040431092453363741
19930381 70 18337671902440097963
200 152 18413107290291993953
20028762 73 18272931635673480878
20645477 70 18261389013870025161
21285901 2 17750221522578777437
21860390 5 15286210647637004956
23559900 14 18121490264103314744
238 59 18261949777521575515
2871803 45 18411982446888681164
4280585 95 17686051700600193250
4409770 3 15173011806505038337
46194498 28 17749108932796677605
463206 1 18198336463134789447
474229 33 18409729573944958752

> <PUBCHEM_SHAPE_MULTIPOLES>
388.24
8.88
4.17
1.07
1.42
4.75
0.02
1.31
-1.2
-2.41
-0.44
0.7
-0.13
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.232

> <PUBCHEM_SHAPE_VOLUME>
231.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$