68749
  -OEChem-04242420473D

 35 36  0     0  0  0  0  0  0999 V2000
    0.8161    1.0135    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -1.0953   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -1.3111    1.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -0.1919   -1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -2.1443    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    0.9063   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    0.0928   -0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    0.6701   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699   -0.4875    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    2.1193    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    0.5088   -0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    0.4923   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.5136   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    2.5188    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377    1.7053    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.8188    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    1.1823   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    0.0162   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -2.1888   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -1.0584    2.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347   -3.4433   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    2.7831    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7128   -0.1356   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    2.4217   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    3.4649    1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356    2.0168    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -1.7261    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483    1.8325   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604   -0.2417   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -1.1684    3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -1.7914    3.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -0.0554    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -3.6275   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -4.2894   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659   -3.3494   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68749

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.23
10 -0.15
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.66
2 -0.23
20 0.28
21 0.06
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
4 -0.57
5 -0.57
6 0.09
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 6 7 10 12 14 15 rings
6 8 9 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00010C8D00000001

> <PUBCHEM_MMFF94_ENERGY>
81.0989

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17346595266060464140
10616163 171 18412548738311185566
11578080 2 17130701867306006145
121448 382 17241606311466237490
12236239 1 18335141955621388068
12553582 1 18410001139725605937
12788726 201 18338227288908618843
13032168 30 17897447426380547906
13134695 92 14045735990114966600
13538477 17 18410570699707457996
13583140 156 17676214563371352773
13631057 29 18120375616688904294
13760787 19 18336272305499153220
14081887 123 18126551551789863584
14787075 74 17399512819607212012
15279307 12 18334013869560055866
15375462 189 17895751794930480000
15669948 3 18412541033202718085
16752209 62 18271793627868292927
19422 9 18409168827003883316
20645476 183 18408887308967035029
20681677 155 18341614785174768064
21618674 53 18334588931458466976
21634736 98 18190462843135175116
23402539 116 18202277005666483205
23493267 7 18273221884587407636
23558518 356 17899428759356144252
23559900 14 18201710803742576776
23598291 2 18187357684532425338
23598294 1 18413108389866477163
23728640 28 18342458149411683487
469060 322 14346368981518034467
474 4 17749963270643606404
5104073 3 18409448120337875912
633830 44 17749681761411957180
7097593 13 18263635174217454122
9709674 26 18202291290036535454

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
8.28
2.84
1.51
4.42
1.75
-0.88
-1.89
0.64
-3.2
0.14
0.94
0.58
-1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
864.537

> <PUBCHEM_SHAPE_VOLUME>
219.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$