53316232
  -OEChem-04252412513D

 68 72  0     1  0  0  0  0  0999 V2000
    4.7943    2.2537   -1.2131 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    0.1373   -1.6743 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    1.4692   -1.9962 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0996   -1.8757   -0.4511 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -2.0525   -1.7427 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257   -3.5437   -0.2111 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -3.2527   -0.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -3.6137    1.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    4.6881    0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    5.3210    0.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -2.1681   -0.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -0.3945   -1.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -0.3752   -1.7271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -1.0116   -0.5359 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5992   -2.9569    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -2.4265   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -0.9669   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -2.6043   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -0.0938    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -1.5801    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -4.3816    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    0.9478    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    0.8305   -2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -3.1714    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.3066    1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -1.3914    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    2.0282   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -0.8128    1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    1.7768    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    1.1950   -1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    0.5224    2.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    1.5642    2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -0.4354    1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7749   -2.2009   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2526    2.7654   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    0.1433    2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    2.3974   -1.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.3321    2.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664    3.8574   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    4.2187    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8481    3.5079   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    5.6133    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   -3.9535   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336   -1.1075   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505   -2.8137   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -3.5386    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604   -4.4044    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -4.9874    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -4.8889   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285   -0.8269   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455    0.8815   -3.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    0.8567   -3.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4814   -1.0971    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -0.9493    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    2.5947    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    0.3589    3.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    2.2101    3.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7147   -0.2702    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    2.5015   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9981    0.7370    3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    1.8188   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    1.0765    2.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    3.7947   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445    6.6241    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    5.5832    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822   -3.4456    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -4.9895   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -3.9535   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 34  1  0  0  0  0
  5 34  1  0  0  0  0
  6 34  1  0  0  0  0
  7 24  1  0  0  0  0
  7 43  1  0  0  0  0
  8 24  2  0  0  0  0
  9 39  1  0  0  0  0
  9 42  1  0  0  0  0
 10 40  1  0  0  0  0
 10 42  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 50  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 28  2  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 31  1  0  0  0  0
 25 53  1  0  0  0  0
 26 33  2  0  0  0  0
 26 34  1  0  0  0  0
 27 35  2  0  0  0  0
 27 37  1  0  0  0  0
 28 36  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 38  1  0  0  0  0
 33 58  1  0  0  0  0
 35 39  1  0  0  0  0
 35 59  1  0  0  0  0
 36 38  2  0  0  0  0
 36 60  1  0  0  0  0
 37 41  2  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 63  1  0  0  0  0
 42 64  1  0  0  0  0
 42 65  1  0  0  0  0
 43 66  1  0  0  0  0
 43 67  1  0  0  0  0
 43 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316232

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
183
150
138
171
210
179
235
111
217
152
126
222
232
118
14
205
103
229
185
248
43
114
140
58
154
100
137
186
181
68
242
20
42
67
41
203
156
199
220
201
107
143
161
56
27
76
85
110
11
127
204
177
89
116
82
234
188
180
178
221
169
46
83
77
16
136
200
88
60
245
97
187
223
69
231
215
141
36
91
207
230
153
74
168
106
159
241
173
249
101
164
216
197
33
105
206
214
225
244
175
174
86
90
44
117
92
147
4
239
81
135
71
213
132
94
93
121
151
228
167
2
209
165
18
72
25
131
184
134
195
176
157
194
31
57
37
192
128
39
158
243
70
246
227
55
170
163
104
219
191
79
148
212
87
133
84
29
13
240
226
61
78
149
119
96
108
73
146
236
34
12
98
52
3
5
162
51
145
155
75
129
59
62
166
218
193
123
224
54
23
139
65
38
64
49
182
238
6
125
142
30
122
233
80
112
24
109
28
247
115
198
50
99
10
7
237
189
40
21
113
32
95
196
211
53
9
130
202
8
124
22
35
120
17
48
63
15
26
45
208
160
172
102
47
190
19
144
66

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
55
1 -0.34
10 -0.36
11 -0.52
12 -0.7
13 -0.82
14 0.53
15 -0.04
16 -0.12
17 0.55
18 0.51
19 -0.14
2 -0.34
20 -0.14
21 0.14
22 -0.14
23 0.51
24 0.71
25 -0.15
26 -0.14
27 -0.14
28 -0.15
29 -0.15
3 -0.34
30 1.16
31 -0.15
32 -0.15
33 -0.15
34 1.16
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.08
4 -0.34
40 0.08
41 -0.15
42 0.56
43 0.28
5 -0.34
50 0.4
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.34
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.43
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 13 donor
1 8 acceptor
1 9 acceptor
4 11 12 13 17 cation
5 9 10 39 40 42 rings
6 11 12 14 15 16 17 rings
6 19 22 25 29 31 32 rings
6 20 26 28 33 36 38 rings
6 27 35 37 39 40 41 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <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>
032D8A8800000001

> <PUBCHEM_MMFF94_ENERGY>
118.5235

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18340209583745055501
11578080 2 18341601574134719737
12156800 1 17392989168628991225
12788726 201 18187641435857926105
13140716 1 18265599996974540870
13692114 37 17905879281140084873
14955137 171 17829360164419708731
15200665 1 17899130512716824309
17974551 9 17764295151065697260
19319366 153 16611375716363866924
20764821 26 18264208019596222729
35225 105 18124886659389688553
469060 322 17911766327786133825

> <PUBCHEM_SHAPE_MULTIPOLES>
802.86
9.4
7.12
2.26
0.85
5.22
0.76
-5.92
0.41
-2.13
0.12
0.37
0.82
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1770.513

> <PUBCHEM_SHAPE_VOLUME>
432.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$