53316302
  -OEChem-05062413213D

 71 75  0     1  0  0  0  0  0999 V2000
   -5.4463   -2.4848   -1.0858 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150   -0.4907   -1.9518 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357   -0.7770    0.1496 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -2.2894    1.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453   -2.4374   -1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    3.1679   -0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0511    2.8671    0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -2.5392    0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836   -0.6017    1.5845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -1.3483    1.7573 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.7087    1.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1246    0.4875    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -2.0154    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -2.8762   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.4651    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    1.7685    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -3.3146   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -4.2174   -0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -2.4413   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -2.2735   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    2.9482   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -0.3195    2.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.5191    2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -2.2871   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -1.7855   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    3.2753   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841    3.7126   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -1.4772   -1.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075    1.4630    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    0.3438    2.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -0.9755   -2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -0.8214   -2.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    2.2072    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    4.3672   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    4.8044   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454    2.0354    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4141    1.1102    2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    5.1317   -1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7454   -1.3126   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330   -2.5313    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    3.5813   -0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -0.6267    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    0.6068   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    0.3234   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274    1.9757    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    1.6549    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507   -4.1517   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -3.7870    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662   -5.0173   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -4.4916   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -4.2137   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -2.0941    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -0.7872    3.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    0.3471    2.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -2.8013    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -1.8996   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    2.6859   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791    3.4661   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134    1.6094    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -0.3942    3.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -0.4654   -3.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -0.1855   -3.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.6217   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    5.3994   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150    0.9771    2.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    5.9817   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9052   -3.5117    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1952   -1.7407    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1805   -2.5230    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    4.6517   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930    3.4187   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 39  1  0  0  0  0
  3 39  1  0  0  0  0
  4 20  1  0  0  0  0
  4 40  1  0  0  0  0
  5 20  2  0  0  0  0
  6 33  1  0  0  0  0
  6 41  1  0  0  0  0
  7 36  1  0  0  0  0
  7 41  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 29  2  0  0  0  0
 23 30  1  0  0  0  0
 24 28  1  0  0  0  0
 24 55  1  0  0  0  0
 25 31  2  0  0  0  0
 25 56  1  0  0  0  0
 26 34  1  0  0  0  0
 26 57  1  0  0  0  0
 27 35  2  0  0  0  0
 27 58  1  0  0  0  0
 28 32  2  0  0  0  0
 28 39  1  0  0  0  0
 29 33  1  0  0  0  0
 29 59  1  0  0  0  0
 30 37  2  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 36  2  0  0  0  0
 34 38  2  0  0  0  0
 34 63  1  0  0  0  0
 35 38  1  0  0  0  0
 35 64  1  0  0  0  0
 36 37  1  0  0  0  0
 37 65  1  0  0  0  0
 38 66  1  0  0  0  0
 40 67  1  0  0  0  0
 40 68  1  0  0  0  0
 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316302

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.34
10 -0.82
11 0.38
13 -0.12
14 -0.04
15 0.55
16 0.14
17 0.51
18 0.14
19 -0.14
2 -0.34
20 0.71
21 -0.14
22 0.51
23 -0.14
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.14
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 -0.15
35 -0.15
36 0.08
37 -0.15
38 -0.15
39 1.16
4 -0.43
40 0.28
41 0.56
5 -0.57
52 0.4
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.36
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.36
8 -0.52
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 8 9 10 15 cation
5 6 7 33 36 41 rings
6 19 24 25 28 31 32 rings
6 21 26 27 34 35 38 rings
6 23 29 30 33 36 37 rings
6 8 9 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032D8ACE00000041

> <PUBCHEM_MMFF94_ENERGY>
110.8963

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18052831530694572012
11479125 193 18261662766585942901
11513181 2 18411428305971830180
12633046 712 17749400217610905546
12788726 201 17774164642366885889
13583140 156 18119546340372494683
13761468 95 17468208086166764668
14289585 56 17835806296414224140
14840074 17 18199761413345998705
15021287 119 18338234865014209650
15064981 113 17553509246628121524
15444296 7 18130782330709862821
16993438 75 16536232884319409582
17627616 140 18338525247732421580
19309040 13 18195838295080472105
21860390 5 18119824507717835280
21987440 362 16124732007575841336
23576562 1 18338526257117775692
27425 322 18116154368960873825
340366 18 18271527481592847408
469060 322 18338507522106836083
57527293 21 18127439863545561875
6700243 42 15481264031831584087

> <PUBCHEM_SHAPE_MULTIPOLES>
783.52
12.72
6.84
2.52
3.07
6.07
-0.08
3.67
-0.79
9.03
-2.92
-2.5
-0.17
-4.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
1706.533

> <PUBCHEM_SHAPE_VOLUME>
426.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$