69996936
  -OEChem-04202404493D

 29 29  0     0  0  0  0  0  0999 V2000
    0.5234   -0.1386    1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    2.0037   -0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    0.0517   -1.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    0.0658    0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654   -0.3843   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881    0.3009   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073   -0.2203    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949    0.8596    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    0.9414    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -1.5459   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -1.4640    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -0.0132   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862   -0.4912   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646    0.4226    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2839   -0.3882   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -0.8743    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.8870    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.2253   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517   -0.5091   -1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    1.9068    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361   -2.5227   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -2.3723    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5559   -0.0791    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0324    0.0531   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841   -1.5310   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348    1.2301    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    2.7650    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   -0.2429    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -1.2049   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69996936

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.23
10 -0.15
11 -0.15
12 0.66
13 0.14
14 -0.29
15 -0.3
2 -0.53
20 0.15
21 0.15
22 0.15
26 0.15
27 0.45
28 0.15
29 0.15
3 -0.57
4 0.06
5 -0.14
6 0.14
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 donor
1 3 acceptor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042C118800000001

> <PUBCHEM_MMFF94_ENERGY>
33.5216

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18410017658253962898
11315181 36 18187087282440346120
11401426 45 17676485073100786756
12236239 1 17749104499973488130
12500047 106 18412823590606399106
13167823 11 18408321090802035802
13288520 33 18343584057581075295
13675066 3 12612754631722663384
14251718 22 18343864437726162830
14573314 32 18341337712850661982
15048467 5 11386362638876731214
17834072 33 18409730690583682172
17834076 25 15791728616388250502
17870717 6 18272664445224837414
187816 3 18411417328103376011
19433438 38 17846500326667681599
19489759 90 18413670210327804594
200 152 15482954942949211914
20279233 1 17775013400961341110
20300324 65 18413671326761027089
20645476 183 17822002151593298083
20645477 56 18411140199702361505
20645477 70 17203338763013421526
20871999 31 18343295951597138541
21267235 1 18335990843111906131
23402539 116 18342454828953480005
23557571 272 18202287991438588305
23559900 14 18341044237645687992
26918003 58 14548738434595493847
34797466 226 17988094399718109452
351380 180 18343581863185271784
3545911 37 18040715878849840099
4214541 1 18410857650999456104
42788 4 18411700993845632360
559249 180 18337951195552063426
573450 72 18334285466602544450
9971528 1 17822010935186215708

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
11.86
1.29
0.86
15.38
0.13
-0.03
0.05
-2.22
-1.62
0.04
0.06
-0.02
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.647

> <PUBCHEM_SHAPE_VOLUME>
166.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$