20885153
  -OEChem-04232411593D

 65 68  0     1  0  0  0  0  0999 V2000
    4.5400    1.5292    1.4429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    2.5023   -2.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    0.0397   -2.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762   -0.0752    0.1619 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0661    2.0705   -0.0160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.8883   -1.5730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0562   -1.4236   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8912   -1.6564   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -2.4572    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -3.0832   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -3.8830    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -4.1158   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    0.1338    1.1375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0427    0.9240   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3795    0.4635    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424    1.2665    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    2.2392   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5380    0.6680    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9799    2.2147   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    1.9882   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    1.5586   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    2.2035    1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    1.3117   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    1.5699    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    2.0077    1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -0.1609    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183   -0.6634   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    0.1526   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180   -1.0116    2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -2.0071   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -2.3481    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -2.8461    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860   -1.5523   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -1.4629   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9286   -1.0295   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -2.3186    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420   -2.4299    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816   -3.2297   -2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -3.2392   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9856   -4.5984    1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068   -4.0761   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767   -5.1231   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -4.0669   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2051   -0.6935    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856    0.6744   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    1.0510   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3457    1.4098   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6677   -0.3288   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    1.0640    3.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    1.3188    2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457    2.2453    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    2.9221   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    2.7892    0.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781   -0.2153    2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3804    1.5344    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4672    0.8354    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094    1.7715    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1954    1.3853   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    2.5719    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    2.2270    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    1.1107   -2.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702   -0.6445    3.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363   -2.4169   -1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629   -2.9973    2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -3.8853    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  2  0  0  0  0
  3 28  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 57  1  0  0  0  0
  6 23  1  0  0  0  0
  6 28  1  0  0  0  0
  6 61  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  2  0  0  0  0
 22 59  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 32  1  0  0  0  0
 30 63  1  0  0  0  0
 31 32  2  0  0  0  0
 31 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20885153

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.2
13 0.27
14 0.27
17 0.3
19 0.54
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 0.12
24 0.1
25 -0.15
26 0.1
27 0.09
28 0.54
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
4 -0.81
5 -0.73
57 0.37
58 0.15
59 0.15
6 -0.55
60 0.15
61 0.37
62 0.15
63 0.15
64 0.15
65 0.15
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
6 20 21 22 23 24 25 rings
6 26 27 29 30 31 32 rings
6 7 8 9 10 11 12 rings
7 1 6 23 24 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
4

> <PUBCHEM_CONFORMER_ID>
013EAEA1000000BC

> <PUBCHEM_MMFF94_ENERGY>
109.2462

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10462674 125 16622045918587510790
10928967 22 18187353355068618122
11135609 149 15647878342275117610
11135609 99 18265884771662943794
11524674 6 18060701663722891981
117089 54 17752505397456707899
11796584 16 18410575042320431516
12174731 88 18116136784563287314
12422481 6 18131070424442667062
12596602 18 13686286976744951933
12633257 1 18060142050358016861
13782708 43 18410849941486148245
13947930 73 18198332967353489278
14251751 18 18410002226795079960
14480069 147 17458342992420814034
14705955 166 16557625205855895906
14739800 52 10591748871507232268
14950920 106 18060699515538169697
15001296 14 18335977674657858850
15320294 125 18335136449447077687
15537594 2 18259710011905319904
15684393 108 16877953698135700466
15799311 1 18410304605182590704
16110190 28 18411417315287175827
19301679 30 17908987948277785479
19303781 99 17386550368417710554
20775530 9 18196936793058432127
21049683 271 9583224021932833091
229767 44 18413669098010922327
312425 54 18201435900054961617
3383291 50 17988926704461768927
4073 2 18129660953593993960
439807 62 17895480228137365993
44062 13 18412263973642447579
44317340 157 11314573304116663489
4435113 14 18271261490137490550
44880168 125 18333444340397127983
463206 1 18408601470034513722
497634 4 14706924039134604277
5085150 59 18341328874008498141
5104073 3 18130223873482332329
513202 73 17895192165340303845
56633871 153 18335701672118205995
6371380 46 18201722813135989121
7970288 3 17973722773109524107

> <PUBCHEM_SHAPE_MULTIPOLES>
635.71
17.9
4.33
2.09
0.78
4.19
-0.02
7.24
6.28
2.7
-0.44
-1.36
-0.11
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1338.288

> <PUBCHEM_SHAPE_VOLUME>
357.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$