53316300
  -OEChem-04252407213D

 68 71  0     1  0  0  0  0  0999 V2000
    1.9128    2.9430   -0.4952 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    4.6732   -1.3469 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    3.2772   -2.6375 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -2.6870   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -4.7889   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617   -1.7018   -1.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -2.0440    1.1992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -1.2135    0.2692 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -2.5146    1.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9494   -1.4609    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -2.8210   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -2.4220   -1.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801   -1.6646    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -0.1386    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709   -1.0395   -2.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0900   -2.7504   -2.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    0.4452   -2.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    0.9091    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -3.5737   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214   -1.1530    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577    1.1801   -1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    1.0875   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    1.7417    2.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0809    1.0461    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -0.6586    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    2.5574   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    2.4648   -1.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    3.1997   -1.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    2.7114    3.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    2.0158    1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    2.8485    2.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054    0.7077    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711   -1.5663    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    3.3436   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510   -3.2701   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154    1.1662    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -1.1079    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9532    0.2584    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -3.4414    1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853   -1.8168    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -1.3027    2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956   -0.2541   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    0.2493    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -1.4809   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -1.1777   -3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -3.2282   -3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -3.4493   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -1.8458   -3.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -1.1156   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -2.1411    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -0.4869    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    0.6887   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    0.5316   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    1.6438    2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    0.4022    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    2.9646   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    4.2713   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    3.3597    3.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9256    2.1223    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    3.6034    3.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    1.4251    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -2.6330    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -3.8954    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095   -3.8539   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   -2.4593   -0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270    2.2301    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4891   -1.8146    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9731    0.6153    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
 10 14  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  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
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 26  1  0  0  0  0
 21 52  1  0  0  0  0
 22 27  2  0  0  0  0
 22 53  1  0  0  0  0
 23 29  1  0  0  0  0
 23 54  1  0  0  0  0
 24 30  2  0  0  0  0
 24 55  1  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 26 28  2  0  0  0  0
 26 34  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 36  1  0  0  0  0
 32 61  1  0  0  0  0
 33 37  2  0  0  0  0
 33 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 38  2  0  0  0  0
 36 66  1  0  0  0  0
 37 38  1  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316300

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
19
216
153
10
208
105
79
137
251
213
112
156
218
94
200
44
65
21
55
43
256
239
81
69
185
165
207
64
246
150
232
15
159
50
12
121
194
131
126
75
111
177
173
250
166
237
155
161
141
91
252
42
80
219
235
14
38
40
212
255
146
170
53
77
157
18
76
247
245
6
28
133
17
56
39
84
48
108
220
115
134
231
180
158
205
242
138
103
72
97
109
204
172
187
226
171
198
59
240
160
78
29
140
16
106
229
248
47
128
147
11
2
199
27
241
88
152
244
182
169
62
142
116
127
167
110
206
210
23
22
67
215
51
32
221
120
117
234
222
227
233
114
90
83
184
1
190
49
243
82
101
214
70
176
132
135
5
100
195
93
192
9
130
230
125
73
183
224
30
129
175
3
34
54
74
154
186
63
181
197
25
85
196
35
145
26
37
4
254
66
31
168
89
238
86
61
102
179
99
36
188
211
33
148
225
164
123
57
52
209
46
253
13
136
236
143
149
191
124
201
20
118
162
144
7
96
223
249
8
174
45
139
58
119
41
189
217
71
24
107
163
178
68
60
95
87
228
151
202
104
193
113
122
203
98
92

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.34
11 -0.12
12 -0.04
13 0.55
14 0.14
15 0.51
16 0.14
17 -0.14
18 -0.14
19 0.71
2 -0.34
20 0.51
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.14
26 -0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 1.16
35 0.28
36 -0.15
37 -0.15
38 -0.15
4 -0.43
49 0.4
5 -0.57
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.52
60 0.15
61 0.15
62 0.15
66 0.15
67 0.15
68 0.15
7 -0.7
8 -0.82
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 8 donor
4 6 7 8 13 cation
6 17 21 22 26 27 28 rings
6 18 23 24 29 30 31 rings
6 25 32 33 36 37 38 rings
6 6 7 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
032D8ACC00000013

> <PUBCHEM_MMFF94_ENERGY>
102.6773

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10985338 15 16341209608642439779
11445158 3 17703503277440595351
11763715 3 16256716799443415114
12156800 1 13554607420077698040
12422481 6 18187637050912724785
12633257 1 17532082972614368873
13512321 179 17912392856589539481
14400156 96 18340216258403763001
15420108 30 17757841395740952317
22121540 332 18271812302101648876
23419403 2 18268990895113712231
23559900 14 18261971673834998443
27425 322 17201353216279846673
3493558 16 18272663332997087371
4112364 45 17274551915168266601
469060 322 17754424031923573667
56638632 10 18056180609075072273
6669772 16 16701753764070120925

> <PUBCHEM_SHAPE_MULTIPOLES>
733.52
11.16
5.67
3.28
16.41
0.27
-0.53
-0.01
9.7
-7.79
-2.21
-0.92
-2.47
3.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1579.174

> <PUBCHEM_SHAPE_VOLUME>
404.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$