70515385
  -OEChem-04242415373D

 34 34  0     1  0  0  0  0  0999 V2000
   -0.7418    1.5442   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -0.3648    0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    0.2142    0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.0481   -1.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -2.2420   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    1.0395    0.3344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5628    1.2083   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -0.4730   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481   -0.1322   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    2.2204    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    2.2081   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6728    0.1500   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.5269    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318    1.8674    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -1.8782   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978   -1.2060   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -2.9432    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602   -1.6917    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725    0.4346    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -0.8984   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    2.8165    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    2.8861    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    1.8990    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    3.2538   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    2.6512    0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1431   -0.6366   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -2.0627   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -3.2811   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -2.5572    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -3.7894    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277   -2.3389    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0488   -0.8449    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266   -2.2478    1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -0.7467    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  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
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70515385

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
11 -0.15
12 0.66
13 0.08
14 -0.15
15 0.42
16 0.28
17 0.06
2 -0.43
20 0.15
24 0.15
25 0.15
3 -0.53
34 0.45
4 -0.57
5 -0.57
6 0.34
7 0.08
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 7 8 9 11 13 14 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>
7

> <PUBCHEM_CONFORMER_ID>
0433FAB900000001

> <PUBCHEM_MMFF94_ENERGY>
47.3144

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.38

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17605565555012888003
11806522 49 18408886239314131564
12596599 1 17843134601448155530
12596602 18 17202212996182201019
13140716 1 17980753054561963376
13533116 47 18342180011983030891
14178342 30 18268421352654738272
14251705 54 18409729521756933375
14251717 144 18409445895127863626
14252887 29 18334297612611782233
14787075 74 17630593738470064408
14863182 85 18410301336860373254
15196674 1 18410575046013829907
15375462 189 17988640847953251625
15635459 17 18259987089004688619
17492 89 18341333297281903083
200 152 18411978100682568297
20028762 73 18200307857081511094
20281475 54 18335708187045705788
20291156 8 18341329998625193815
20645477 70 18187924027678698601
21197605 99 17977392964382442515
21267235 1 18413396436359460950
212847 35 11455903463472344736
21673915 165 18412263956056572083
221490 88 18337671915018551030
22445834 79 18343299240924915396
23557571 272 17458333157293788005
23559900 14 18337944606629106633
23598288 3 17845932931987871061
26918003 58 18408880772216493633
2871803 45 18333726905794573263
312423 11 18270695194045206005
33824 294 18336263543496778882
5104073 3 18271240513352874952
5486654 36 18266751172959079843
7097593 13 18198070179014273649
9709674 26 18334298686348428955

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
9.31
2.9
0.89
9.03
0.95
-0.12
4.81
1.46
-1.34
0.47
0.64
-0.06
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.045

> <PUBCHEM_SHAPE_VOLUME>
197.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$