53382717
  -OEChem-04182421303D

 74 77  0     1  0  0  0  0  0999 V2000
   -8.0761   -2.6653   -1.5473 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8669    2.1845    0.8557 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    3.7055   -0.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7503   -0.9404    1.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629    1.6031   -0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    0.9275    2.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857    0.2994    0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    0.2177    0.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710    2.1221    1.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5348   -0.6495    0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -1.6483   -0.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9133   -2.3619   -1.4433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8786   -1.3282   -0.4754 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    1.3103   -1.2499 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5488    2.4639   -1.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4859    1.3113    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    2.2332   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -1.0481    0.7824 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4351    1.3960   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -1.6691    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -0.8426    2.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836    0.5158   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    1.0048    1.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932    3.3171    1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -0.1987    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -1.1856    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    4.7904   -1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979   -0.5450   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -0.3418    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -2.3309    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -1.4850    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279   -2.4702   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9839   -1.3860   -1.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4644   -1.6254    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6503   -2.4665   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -0.7770    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1819   -0.7812   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2609   -1.4760   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3865    0.4554    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6702    0.9970    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5447   -0.9344   -0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7494    0.3020   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.3674   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    2.5234   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    1.2676    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    2.2632    0.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    1.3425   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    3.0512   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927   -1.7974    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    0.5281   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    1.4076   -3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    2.3029   -2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -2.7016    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.6822   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302   -1.7796    2.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -0.5023    2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133   -0.0913    2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    4.1739    1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    3.2099    2.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    3.4915    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5955    4.6752   -2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    4.9023   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    5.7066   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.4610    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -3.1265   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -3.3668   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -1.3080   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351   -2.5086   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0566   -1.7101    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3973   -3.2505   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   -2.2319   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6062    1.0550    0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3846   -1.4756   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7487    0.7240   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 40  1  0  0  0  0
  3 15  1  0  0  0  0
  3 27  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 36  2  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 28  2  0  0  0  0
 10 34  1  0  0  0  0
 11 31  1  0  0  0  0
 11 36  1  0  0  0  0
 11 68  1  0  0  0  0
 12 33  2  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 71  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 29 64  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  2  0  0  0  0
 39 72  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  2  0  0  0  0
 41 73  1  0  0  0  0
 42 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53382717

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.19
10 -0.62
11 -0.55
12 -0.62
13 -0.55
15 0.28
16 0.3
17 0.3
18 0.3
2 -0.19
20 0.28
22 0.54
23 0.54
24 0.3
25 0.09
26 0.08
27 0.28
28 0.4
29 -0.15
3 -0.56
30 -0.15
31 0.12
32 -0.15
33 0.16
34 0.16
35 0.16
36 0.69
37 0.12
38 0.19
39 -0.15
4 -0.36
40 0.19
41 -0.15
42 -0.15
5 -0.57
6 -0.57
64 0.15
65 0.15
66 0.15
67 0.15
68 0.37
69 0.15
7 -0.57
70 0.15
71 0.37
72 0.15
73 0.15
74 0.15
8 -0.66
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 11 donor
1 12 acceptor
1 13 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 10 12 28 33 34 35 rings
6 25 26 29 30 31 32 rings
6 37 38 39 40 41 42 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
032E8E3D00000001

> <PUBCHEM_MMFF94_ENERGY>
148.5714

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.955

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 14490190514427102610
10483366 6 18333454239600354555
11115154 58 18260550013193821016
11828532 37 17631733897198973762
13617811 41 18335702716048927594
13811026 1 18273496771100246818
14068700 675 18343305855976469736
14117953 113 18409736144981710542
14294032 229 18198348356094846697
14747281 78 14851612115876291596
14937079 2 18261111915074741832
15183329 4 18411419536217687105
15439362 3 17900544781054958444
15444296 9 18334297530975840503
15840311 113 18272644688227719248
15849732 13 17632291289891611783
16090146 7 18271540757200382867
18335252 114 18260545658080528855
19309040 13 16083928357743177438
23576562 1 18190742132211350919
24893992 56 18260832631317563299
249057 3 18260266369279763779
3103668 31 18042118774241377268
335507 130 18343584075837669839
474113 269 18201442446096901294
5758199 1 9367347033103674134
58902169 19 18340763845074784271
6081469 158 18131631162714465642

> <PUBCHEM_SHAPE_MULTIPOLES>
790.56
29.36
3.72
1.76
46.29
3.97
-0.41
-15.64
8.06
-2.85
1.25
-1.52
0.7
-2.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1683.425

> <PUBCHEM_SHAPE_VOLUME>
437.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$