60123241
-OEChem-03252317543D
78 81 0 1 0 0 0 0 0999 V2000
7.8412 0.6028 -0.2965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6205 0.1663 0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3526 -0.2300 1.2769 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7167 -0.7626 0.7860 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3882 0.1526 -0.2706 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7048 0.9357 0.9429 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0894 1.0476 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4087 1.0176 2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7858 -0.3931 -0.7675 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3997 0.4451 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9168 1.7548 1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6689 -1.0189 1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 1.7930 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2320 -1.0741 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6462 -0.7926 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9765 -1.6398 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4905 0.7403 -1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6355 -1.6320 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7964 0.9678 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2739 2.8858 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9752 0.4982 -1.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9382 -0.4550 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6719 0.2694 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9220 0.5214 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0179 -0.3875 -0.1849 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6107 -1.8956 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4267 0.1276 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7224 -2.7981 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1579 -2.4151 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9193 1.5684 -1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1151 -1.0293 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5212 -1.7341 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 1.1140 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2848 0.2060 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3109 2.0407 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 1.2140 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 1.6819 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 0.7345 3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 -0.4715 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8390 1.1492 -2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 1.8517 2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6786 2.7628 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1931 -1.6917 2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 -0.0837 2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 2.3102 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6932 -0.8362 -1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4648 -1.8237 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9743 -1.5654 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -2.6389 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6296 -1.7851 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0127 0.8797 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 1.6925 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 -1.3721 -2.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0205 -2.4124 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6073 -2.0860 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 1.6005 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.0963 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 2.4914 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 3.6773 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0990 3.3864 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4151 1.3809 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1550 -0.3646 -2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5105 -0.7467 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4403 1.4213 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 0.0758 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8990 -0.3021 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7531 -2.0096 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6041 0.0031 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2515 -0.4837 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9098 -2.6078 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4454 -3.8550 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6576 -2.6514 -0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0188 -3.5017 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -1.9889 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8981 -2.1855 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7860 1.6848 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2380 1.8331 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1703 2.2999 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 11 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 22 2 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 24 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 23 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 23 1 0 0 0 0
22 63 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 67 1 0 0 0 0
27 30 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
60123241
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
260
220
192
87
61
19
165
207
7
226
196
262
96
57
268
203
125
199
176
242
20
140
93
252
107
99
81
29
11
190
229
3
266
184
175
270
253
58
216
238
117
26
27
142
31
148
151
71
228
126
25
155
178
23
39
212
9
189
8
239
172
225
249
200
104
14
94
88
171
123
34
191
154
182
254
24
246
152
209
120
101
157
30
214
173
18
232
22
45
37
127
48
187
215
86
166
217
227
134
195
131
247
153
10
112
144
223
258
91
35
271
17
280
89
128
158
43
69
208
77
164
118
138
174
90
204
145
255
147
59
47
114
85
13
210
168
188
16
78
6
150
105
156
180
264
201
66
135
111
54
42
273
63
161
202
41
44
248
36
40
100
241
244
97
72
46
219
231
65
108
79
213
113
75
269
276
265
82
52
15
51
110
183
38
92
53
222
50
109
129
141
115
179
133
197
136
137
206
218
259
73
74
250
106
60
84
122
267
102
186
277
240
70
49
124
149
143
167
181
64
194
56
236
116
162
163
68
139
33
235
119
28
5
98
211
185
256
193
1
83
230
224
76
233
245
243
4
274
237
169
55
95
261
12
62
67
234
80
21
103
205
146
177
198
160
278
221
251
130
159
279
257
170
32
275
121
272
263
132
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 -0.28
16 0.14
21 0.06
22 -0.14
23 0.49
63 0.15
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 20 hydrophobe
1 30 hydrophobe
3 26 28 29 hydrophobe
5 2 3 6 8 11 rings
6 13 19 24 25 26 27 hydrophobe
6 2 3 4 5 7 10 rings
6 4 5 9 12 15 16 rings
6 9 15 17 21 22 23 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
30
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
5
> <PUBCHEM_CONFORMER_ID>
0395686900000002
> <PUBCHEM_MMFF94_ENERGY>
93.2198
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.879
> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 16128379289967539920
11135609 149 15287015301033312882
11796584 16 18410569570695541959
11963148 33 17988635307140453631
12035758 1 16630518557358762507
12236239 1 18261110738464348674
12422481 6 12895084985361193033
12596602 18 18408603634956116656
12788726 201 18411423920794143475
12969540 114 14201397184016472339
13631057 29 18411138052382094515
13673619 4 17846217795756835233
13690498 29 18188203313061183463
13782708 43 16773247171599588526
14856354 85 18343306964230648941
14955137 171 16128367203481417113
15183329 4 17312815005250070823
15461852 350 17676215684399716510
15510800 12 17703501212611001847
18335252 98 17632583755905768030
18608769 82 17703790348938923846
18681886 176 18261949747609596857
19304671 126 13192544649807697463
20511986 3 17967244312837415306
20567600 254 14562526301780778168
20715895 44 15140686864917308724
21054139 6 18260548930793308890
21150785 3 18333169479005311109
21223535 225 15141226691015047431
21267235 1 13686301262723841676
21781051 124 17346318172874049126
21792961 116 16773806870901108782
2303208 19 16774079544382027725
23559900 14 18409439315723646393
24771293 8 17967821552817463700
2838139 119 16008749113139836277
34797466 226 17561369500408889012
3633792 109 17749667372638636040
4015057 19 16515981357589130341
4093350 32 16878500125054021993
437815 12 16845572041341602315
4938544 92 16199885968798187737
49967989 163 18262817270547695647
5326457 24 18114457847534807523
5381727 24 18202282508147213038
6004065 56 17386294306298038716
7495541 125 18202281437481921297
7918774 8 17703795829649216523
9862886 166 18413109476556668783
> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
19.23
2.27
1.95
2.83
0.38
0.25
4.44
-7.94
4.34
0.45
-0.69
-0.23
-0.6
> <PUBCHEM_SHAPE_SELFOVERLAP>
1265.061
> <PUBCHEM_SHAPE_VOLUME>
348.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$