70237566
  -OEChem-05082413053D

 37 37  0     0  0  0  0  0  0999 V2000
    0.2272   -2.3000   -0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087    0.8503   -0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888    0.1992    0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.9936   -1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    2.5221   -0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2146    1.4716   -1.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -0.3106    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -0.4676    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196   -1.2276    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    0.7776    1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775   -1.0562    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.6423    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638    0.0321    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    0.9491    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -1.5711    2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -2.0516   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.8268   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0545    0.9674   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -3.2863   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    1.9333   -2.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354    1.0927   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    1.5005    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.7711   -0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.3822    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    1.5686    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214    1.7977    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -1.6791    2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898   -2.3811    2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -4.0923   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -3.0784   -2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -3.5782   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    0.9848   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    2.7143   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    2.2023   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751    0.1009   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301    1.6825   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9827    1.6029   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70237566

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.15
11 -0.15
12 0.42
13 0.08
14 -0.15
15 -0.3
16 0.66
17 0.66
18 0.66
19 0.06
2 -0.43
20 0.06
21 0.06
22 0.15
23 0.15
26 0.15
27 0.15
28 0.15
3 -0.23
4 -0.57
5 -0.57
6 -0.57
7 0.03
8 -0.17
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 7 9 10 11 13 14 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>
042FBD7E00000001

> <PUBCHEM_MMFF94_ENERGY>
59.8714

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11961588 58 18056746857188342896
12173636 292 17246119897003360200
12539773 59 16605816035881827997
12616999 72 18202273689687687279
12633257 1 14707479356498896568
12824470 246 11887412282197848268
13149001 5 17343776264339259408
133893 2 18127710230945410826
14142880 1 16808977150479516912
14181834 199 17700684073945318210
14251757 17 15338265912930358661
14863182 85 17559374903767693443
15163728 17 18188791494834509189
15475509 35 10519691316050793821
15849732 13 18340751664763810378
16945 1 17632286874622949523
17859628 37 17385996235251107316
19784866 135 11383844766097385047
20645476 183 18265326386214928450
21033648 29 15358522069936647917
21304303 282 17764001955565841050
21330990 113 17193530199675273098
21475661 188 16443326664238860069
21756936 100 17316775575256827972
21860390 5 17895186663012424604
23114952 82 18269837510888440197
23419403 2 17183694926589015290
23526113 38 16200439104223894634
23557571 272 17677352575074842803
23559900 14 18270401564464600111
238 59 17346607391011525772
2748010 2 17557119999209131443
2838139 119 18114168774449915309
3060560 45 17917416649031940152
3323516 105 14549017701732264817
90316 7 12324784903997971498
9999458 23 17604417488673997667

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
7.61
2.8
2.28
7.73
1.24
-0.18
-6.53
-2.95
-2.97
-1.76
-1.36
0.34
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.952

> <PUBCHEM_SHAPE_VOLUME>
224.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$