53316224
  -OEChem-04162411563D

 71 75  0     1  0  0  0  0  0999 V2000
    3.5231    2.3894   -0.7000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    2.1903    0.9788 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    3.7155    1.0065 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    2.9140    0.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9746    2.9510   -1.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -2.9716    0.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640   -2.2471   -0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    2.0701   -0.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282    0.3083   -1.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.5144   -1.6463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    0.7510   -1.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4431   -0.3324   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    2.1116   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    2.7239   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    0.9454   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    2.5722    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -1.5815   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637    4.1060    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    1.5150    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    2.7075   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646   -2.6592   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -0.8518   -1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    1.4444    1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -1.2067   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.5966    1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -3.5925    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7348   -2.7233   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    0.4552    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    2.4166    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -1.9549   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707   -0.3926    2.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.7838   -2.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491   -0.4634    2.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175   -2.2578   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -4.5899    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449   -3.7206    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495   -1.8440   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -1.1044   -2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -4.6540    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560    3.4939    1.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812   -2.9612    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704    0.8142   -2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    0.0330    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -0.5858    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    3.4349    0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    2.9275   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -1.9748   -1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552   -1.3366   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    4.7321   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    4.6455    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    4.0493    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493    1.1545   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -1.5239   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.0348   -3.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    0.6331    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -3.5512    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148   -2.0007   -0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    0.3793    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -2.2969    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3132   -1.1048    3.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -0.2015   -3.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -1.2341    3.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447   -5.3162    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3118   -3.7702    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388   -0.7798   -2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820   -5.4304    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256    3.6101    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5624    2.8346    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8436    4.4804    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700   -2.4921    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -3.9966    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  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 34  1  0  0  0  0
  6 41  1  0  0  0  0
  7 37  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 16  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 17  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 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 21  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 23  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  2  0  0  0  0
 24 32  1  0  0  0  0
 25 31  1  0  0  0  0
 25 55  1  0  0  0  0
 26 35  1  0  0  0  0
 26 56  1  0  0  0  0
 27 36  2  0  0  0  0
 27 57  1  0  0  0  0
 28 33  1  0  0  0  0
 28 58  1  0  0  0  0
 30 34  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  2  0  0  0  0
 31 60  1  0  0  0  0
 32 38  2  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 37  2  0  0  0  0
 35 39  2  0  0  0  0
 35 63  1  0  0  0  0
 36 39  1  0  0  0  0
 36 64  1  0  0  0  0
 37 38  1  0  0  0  0
 38 65  1  0  0  0  0
 39 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>
53316224

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.34
10 -0.82
11 0.38
13 -0.12
14 -0.04
15 0.55
16 0.51
17 0.14
18 0.14
19 -0.14
2 -0.34
20 0.71
21 -0.14
22 0.51
23 -0.14
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 1.16
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.08
35 -0.15
36 -0.15
37 0.08
38 -0.15
39 -0.15
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 34 37 41 rings
6 19 23 25 28 31 33 rings
6 21 26 27 35 36 39 rings
6 24 30 32 34 37 38 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>
032D8A8000000001

> <PUBCHEM_MMFF94_ENERGY>
114.376

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18200880681612710078
11607047 403 17899695954109661774
117089 54 18411702097252099998
12422481 6 17269709661733191130
12608794 3 17770245781062640689
12633046 712 18264478508226309358
14020679 6 18127978499329884197
15200665 1 18342736266129708857
15361156 5 17987786428397274212
17909252 39 18335990860556130050
19301679 30 18267307706827738867
21927370 108 17416152537431514486
22223350 30 18336548222688027247
23559900 14 18271232816561074588
25222932 49 17682662270965115067
3737641 26 18268428108574893643
513532 50 17679017355670108234
613672 6 18120643885142755631
6823239 73 18410567409604455146

> <PUBCHEM_SHAPE_MULTIPOLES>
783.52
14.28
6.38
2.26
3.68
1.32
0.34
11.56
0.74
9.03
2
-1.89
0.27
2.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1709.416

> <PUBCHEM_SHAPE_VOLUME>
426.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$