71187679
  -OEChem-04162407133D

 31 31  0     1  0  0  0  0  0999 V2000
    2.5519   -0.0667   -0.6210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    1.8345   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   -0.7446   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    1.1061    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -0.7683   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -0.7319   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    1.4291   -0.0132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1727   -0.0862   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -0.0950   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    2.3058   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    0.9072    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476   -2.0964    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -2.0600    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2838   -2.7422    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    1.8087    1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    1.2943    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895    1.9620   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1457    0.9392   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    2.1628   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    3.2256   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9458    2.4392   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.7016    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132    1.7884    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    0.0423    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -2.6432    0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -2.5680    0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -3.7759    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661    1.2475    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045    1.6138    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    2.8712    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3131    1.4121    0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71187679

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
12 -0.15
13 -0.15
14 -0.15
18 0.15
2 -0.68
25 0.15
26 0.15
27 0.15
3 -0.57
31 0.4
4 0.28
5 0.09
6 0.08
7 0.34
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
3 4 10 11 hydrophobe
6 5 6 8 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
043E3CDF00000001

> <PUBCHEM_MMFF94_ENERGY>
40.8751

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.456

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18115015429052830320
12403259 327 16081098055994748289
13380535 76 18337667615661569542
13583140 156 16805876402776512385
13764800 53 18264219182205597746
14787075 74 18196935689689491647
15775835 57 18340492157922222061
16945 1 18264779920177294262
17357990 137 17196307222475284659
18186145 218 18270691869713989300
20449540 30 18342177756903848969
20510252 161 18050013482360459234
20671657 1 18124599682322059270
21524375 3 18412259562515875358
21639500 275 18119518848070106629
21665062 11 17330854425922469673
22854114 111 18265620883637760977
23402539 116 18197202844633515983
23557571 272 17560799986811308221
23559900 14 18270135556671964158
2748010 2 18335717008834847671
305870 269 18335979779423831714
3071541 12 18266743489363132054
3071541 236 18115864285925559986
352729 6 18192434297322325198
4175511 71 17333101827568311075
474 4 18336267859875789609
526903 126 18272087227374396857
6333272 397 18335140946287755542
7364860 26 18198059166797228350
81228 2 17974585880741055722
84936 182 18199743661396916296

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.08
2.91
0.92
1.58
0.73
-0.19
-4.51
-0.18
-0.14
-0.34
0.08
-0.34
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.632

> <PUBCHEM_SHAPE_VOLUME>
170.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$