656509
-OEChem-09042101313D
61 62 0 1 0 0 0 0 0999 V2000
4.7809 1.7403 -1.2584 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2117 0.7840 0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2330 -1.9377 0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8462 -2.8852 -1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0133 -1.0303 -0.8251 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 2.3133 1.8289 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5821 -0.5276 1.9424 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2437 -1.9849 0.4649 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3025 0.0235 0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7727 -0.3016 0.0333 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4606 -0.9572 -0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4508 0.1563 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6324 -1.8173 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1114 0.2727 -0.0117 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8394 0.5697 0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2848 -1.2239 -0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9946 0.1914 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6287 -1.4822 -0.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4171 -0.4790 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7650 -0.8712 -0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6613 2.0726 1.0611 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5024 0.6085 0.1572 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7523 -3.3357 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0290 1.7169 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5692 2.9066 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2665 2.2110 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 3.2672 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 0.0546 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0019 -1.3411 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 0.2301 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1541 1.1385 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7976 -2.2278 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3338 -2.2889 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0769 0.7880 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8870 0.0798 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4781 -1.6204 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9009 -0.1752 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0044 -0.2228 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6311 -1.0667 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 -1.4295 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3107 0.0843 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 2.4339 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2396 0.9036 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7209 -3.4384 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7797 -3.6095 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3536 -4.0623 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0169 2.1411 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1462 2.0995 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4901 2.8776 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 3.9560 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 2.5867 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 -1.4876 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1035 -3.2504 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2922 1.8327 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2718 3.3048 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1794 1.8860 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6968 -0.6187 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5506 3.2646 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1302 4.0985 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8383 3.2036 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0724 3.4733 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 52 1 0 0 0 0
4 18 1 0 0 0 0
4 53 1 0 0 0 0
5 20 1 0 0 0 0
5 57 1 0 0 0 0
6 21 1 0 0 0 0
6 58 1 0 0 0 0
7 19 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 17 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 24 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
656509
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
201
205
23
141
60
110
208
206
197
61
202
106
128
75
63
85
51
142
80
29
188
221
147
20
71
194
192
145
47
129
176
41
177
152
27
212
179
163
171
186
199
70
9
167
62
98
162
28
154
160
209
103
133
156
100
184
135
219
118
49
64
58
68
189
153
124
150
108
105
149
95
158
97
185
19
67
7
37
99
12
123
180
54
120
181
175
173
42
132
115
22
146
172
198
26
210
216
214
92
155
34
35
17
25
107
217
168
218
215
130
131
6
183
169
174
122
59
66
104
211
36
90
164
81
77
127
72
187
94
57
65
213
44
170
33
79
159
91
13
166
11
55
126
83
102
196
222
76
101
113
157
195
45
43
140
82
139
38
69
117
200
8
48
193
125
40
138
182
50
119
143
111
56
204
4
178
136
144
134
73
165
112
223
32
207
190
10
46
15
3
220
52
24
86
18
74
114
116
14
87
30
53
84
96
93
109
5
151
39
224
148
161
16
137
31
89
88
21
191
2
78
121
203
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.46
11 0.33
13 0.27
14 0.28
15 0.3
16 0.28
18 0.28
19 0.57
2 -0.56
20 0.28
21 0.28
22 0.51
23 0.27
27 0.23
3 -0.68
4 -0.68
41 0.37
5 -0.68
52 0.4
53 0.4
57 0.4
58 0.4
6 -0.68
7 -0.57
8 -0.81
9 -0.73
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 2 acceptor
1 26 hydrophobe
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 cation
1 9 donor
5 8 10 11 12 13 rings
6 2 14 16 18 20 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
27
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <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>
000A047D00000001
> <PUBCHEM_MMFF94_ENERGY>
62.417
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.217
> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 18334011679738937717
10675989 125 18263078808501573731
10835480 77 18412259562305197036
10906281 52 17916886654947798969
11135609 187 18194687197064824296
12788726 201 18129941153102002763
13690498 29 18054794159192829927
13944108 23 17758944932445090981
14117953 113 18270962350070561286
14790565 3 18192149296567913037
15183329 4 18342173315944380281
17349148 13 13326570809047915403
18222031 100 15913331307642537024
18608769 82 18116439322724262523
20715895 44 18186800292419958332
21279426 13 18339924818939596319
21285901 2 18338515227351693813
21424621 283 17240482503061105833
22079108 93 8214134157773015617
2215653 11 18201712934489012695
22289505 5 18413668015262179068
23559900 14 18271802457993856731
2871803 45 18413111641457543450
3004659 81 18408603652331469738
4073 2 18040720315345536691
4098825 35 18259704505804842845
46194498 28 18044093686107911925
5283173 99 18335701602787111333
59682541 52 18130214983211103685
6328613 192 18408886235394360493
70251023 43 18269564832084490090
7399639 24 17333642182299746673
9709674 26 18194682807328400331
> <PUBCHEM_SHAPE_MULTIPOLES>
514.32
15.53
3.49
1.27
11.7
0.31
-0.22
4.88
7.4
-0.52
0.35
0.11
0.36
1.76
> <PUBCHEM_SHAPE_SELFOVERLAP>
1022.037
> <PUBCHEM_SHAPE_VOLUME>
309.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$