52918508
  -OEChem-05102414323D

 61 64  0     0  0  0  0  0  0999 V2000
    0.3774   -5.4892    0.1797 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    1.0870   -2.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    3.4787    1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544   -3.2205    0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141    2.1091   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.1836   -0.9671 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    2.2871   -0.5499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582    0.9156    1.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.2870    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    1.4091    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    3.3208   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    1.1768   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -0.9989   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    2.4857    0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.9081   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -0.7152    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -2.1962   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    1.5324    2.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130   -0.5945    1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182    2.5984    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    2.8347   -1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0303    0.5293    2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    2.1414   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -2.1576   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -3.3475   -0.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    2.2152    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027    2.4513   -1.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    0.4150    1.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    1.7408   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3761   -0.9227    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -3.2701   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -4.4600   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -4.4213   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -2.0203    1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8940   -4.2932    0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    3.5260   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    4.2637   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -1.1790   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710   -0.8091   -2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576   -1.5932    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307    2.4032    2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003   -1.3754    2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    2.6639    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    3.0717   -2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665    0.6262    3.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -1.2744   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -3.4089   -1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418    2.0152    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3808    2.3956   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8215    1.1535    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019    0.3207    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3967   -1.2326    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603   -0.8174   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510   -3.2408   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -5.3586   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873    0.5857    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751   -1.7477    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478   -2.1791    2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597   -4.0638    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628   -4.4988    1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -5.1854    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 29  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 26  1  0  0  0  0
 20 43  1  0  0  0  0
 21 27  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 29  1  0  0  0  0
 24 31  1  0  0  0  0
 24 46  1  0  0  0  0
 25 32  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 30 34  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52918508

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.19
10 0.09
11 0.44
12 0.69
13 0.44
14 0.54
15 -0.14
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.3
29 0.54
3 -0.57
31 -0.15
32 -0.15
33 0.19
34 0.28
35 0.28
4 -0.56
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
54 0.15
55 0.15
56 0.37
6 -0.48
7 -0.42
8 -0.73
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
6 15 20 21 23 26 27 rings
6 17 24 25 31 32 33 rings
6 6 7 9 10 12 14 rings
6 9 10 16 18 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032778EC00000001

> <PUBCHEM_MMFF94_ENERGY>
91.3302

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10794284 68 17756994772542672760
10864689 126 17975699390320902991
11070050 100 17774141466897593136
11443803 9 17823722887865411276
12422481 6 18413106195238428771
12758862 65 17701826483848963214
13561361 72 18409730685793317003
14040221 275 18198032908121562266
17909252 39 17907020577834523922
19315092 285 17628900258270694425
19611394 137 17619336616498187746
20764821 26 18265342883516686767
20775530 9 17689166607881210845
23572383 38 18336259034213784125
24941158 1 16557932046725145390
354706 109 18121481476747757609
373842 8 18266462186591574443
392239 28 17774985887169084992
437795 96 18408601457877728427
44426695 316 17483704533690996339
50080093 196 18124874814323898063
50742298 180 17898853723644860731
59444896 2 17461726388165054860
6176135 31 18411427237062628091
86090 222 18339649944705056098

> <PUBCHEM_SHAPE_MULTIPOLES>
674.59
13.2
6.86
2.09
19.2
8.6
0.3
3.89
8.24
1.63
-0.93
-2.08
-0.87
3.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
1457.567

> <PUBCHEM_SHAPE_VOLUME>
370.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$