71152162
  -OEChem-04242419083D

 36 36  0     1  0  0  0  0  0999 V2000
   -0.8945    2.9077    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    2.1790   -1.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674   -1.1564   -0.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    0.6011    0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333   -0.2174   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    0.3006    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    0.5960    0.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2135   -0.4755   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -0.0164    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -0.1849    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031   -0.8687   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591    1.9498   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -0.0563    1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -1.0308   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -0.7739    1.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -1.7484   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   -0.3856    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -1.6199    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -1.2720    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -0.1777   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455    1.3559   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.2448    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    0.7779    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -0.3763   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -1.5420   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    1.0380   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.0746    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147   -0.8143   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.9121   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909    0.6012    2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -1.1409   -1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012   -0.6732    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -2.4035   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1262   -2.1776    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    3.7791   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   -0.8292    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71152162

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.14
11 0.06
12 0.66
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.66
18 -0.15
2 -0.57
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.5
36 0.5
4 -0.57
7 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 2 12 anion
3 3 4 17 anion
3 5 6 7 hydrophobe
3 8 9 11 hydrophobe
6 10 13 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
043DB22200000001

> <PUBCHEM_MMFF94_ENERGY>
29.6451

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.788

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 11241971503758356406
11101153 10 17895204341573088764
11315181 36 17846780736782854555
12166972 35 16805611403600161908
13288520 33 18411139143087470671
1420 363 18334298677959051778
14251732 16 18059572546685214082
15183329 4 8358270241592669248
15242439 84 10881404240429883750
15716309 27 18273216408773344930
17780758 139 17703793626236106971
17844677 252 18411422791834740692
18006028 8 18411698803443947005
1813 80 18338815484573759221
18927931 339 18335144180540872727
19433438 28 18341609296765616104
19489759 90 17821727213413815232
200 152 17822008718096691771
20281389 69 11527952235964386586
20621476 66 8790891795417445982
20645477 70 13912589538738223040
21150785 3 18187939391589308190
21304253 13 18202288000656628297
21426921 1 18335700486127360477
2297311 6 18412833469136421724
23081809 10 17458629961536031782
23198884 109 8070031059982768098
23402539 116 18260267442846877879
23466295 7 17389395019621024971
23557571 272 18341898458947926484
23559900 14 17168711967225193220
314173 85 18342184370910443583
351380 3 18408603677658350378
5104073 3 18198900319584507266

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
15.46
1.98
1.01
27.26
1.46
0.03
-8.07
2.12
-1.89
-0.51
-1
0.04
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.43

> <PUBCHEM_SHAPE_VOLUME>
201.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$