131752306
-OEChem-03252310133D
61 64 0 1 0 0 0 0 0999 V2000
0.0530 0.2339 -1.8789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6316 2.7415 1.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 0.1019 -2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6571 -2.1483 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8770 0.8989 2.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 2.4073 -1.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5763 1.5513 -1.5579 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4986 1.3249 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 3.3762 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7333 1.4122 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0934 0.1264 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6932 1.9998 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6400 1.3836 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8635 0.6672 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7981 -1.0481 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3630 0.2054 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9210 0.4959 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 1.8108 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9453 -1.0025 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8581 1.0630 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5951 0.2507 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1207 -0.3012 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8642 0.1850 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8611 -1.7864 -0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8549 -0.7237 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1666 -3.3317 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4607 -2.7358 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7699 -1.8581 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0976 -0.7293 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5439 -2.3659 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1516 -4.2050 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0677 2.9522 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9493 2.0082 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 4.1669 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 3.8730 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9648 2.3264 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4139 -1.9381 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 2.2575 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5191 -0.5111 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 1.1966 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4766 0.0093 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9662 -0.0434 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8178 -0.2529 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9826 0.9880 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1003 -2.1277 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6556 1.3614 2.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8518 -4.1434 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 -3.6120 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1832 -3.2482 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4659 -1.6836 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7812 -2.0403 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0598 -2.7951 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1198 0.1217 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9888 -0.6708 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1506 -1.6448 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1051 -2.0519 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1928 -3.2263 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2045 -1.5789 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0331 -4.7709 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8384 -4.5654 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3434 -4.4201 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 19 1 0 0 0 0
4 26 1 0 0 0 0
5 20 1 0 0 0 0
5 46 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 18 1 0 0 0 0
13 16 2 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131752306
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
19
143
82
208
70
155
131
194
67
21
97
200
142
154
120
37
77
197
137
126
7
223
5
218
63
174
113
100
168
29
33
147
3
187
182
186
92
153
148
86
27
48
78
124
118
177
125
91
32
26
146
149
43
71
8
140
224
83
22
163
69
110
58
167
226
88
15
171
141
51
96
60
62
108
46
24
115
98
179
116
161
198
199
50
212
184
136
75
159
170
181
42
121
202
84
12
93
16
109
99
129
38
220
49
225
183
20
132
53
41
133
217
34
11
94
81
150
61
219
52
1
123
68
35
31
102
111
36
173
138
130
74
89
160
39
222
103
176
57
85
56
17
10
47
72
204
79
216
18
76
139
6
59
107
30
54
104
64
221
112
192
180
2
215
119
9
45
101
205
151
44
14
213
144
87
23
145
134
114
201
55
90
25
210
169
166
66
127
165
172
106
196
73
40
206
162
128
28
211
13
191
105
209
188
195
117
95
189
80
175
207
185
164
214
152
135
203
157
193
122
158
190
156
65
178
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.36
10 -0.14
11 0.08
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.14
17 -0.14
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.28
22 0.28
23 -0.29
24 -0.29
25 -0.28
26 0.28
27 -0.28
28 0.14
29 0.14
3 -0.53
30 0.14
31 0.14
36 0.15
37 0.15
38 0.15
4 -0.36
43 0.45
44 0.15
45 0.15
46 0.45
5 -0.53
6 0.14
7 0.42
8 -0.14
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
3 25 28 29 hydrophobe
3 27 30 31 hydrophobe
5 1 6 7 8 11 rings
6 10 12 14 17 18 20 rings
6 2 6 7 9 10 12 rings
6 8 11 13 15 16 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
31
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
36
> <PUBCHEM_CONFORMER_ID>
07DA617200000004
> <PUBCHEM_MMFF94_ENERGY>
97.2899
> <PUBCHEM_FEATURE_SELFOVERLAP>
56.216
> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 10159159262447105394
10692045 39 17775016660963045695
11135609 12 18337100182347561712
11211813 74 9583252617662280907
11456790 92 17703524242098796051
117089 54 18261969435524281314
11796584 16 16950571038202331209
11961588 58 9655283831272117436
12047536 79 17704066266264753752
12107183 9 18343030973584485617
12633257 1 17418088811150320836
13103583 49 18059866042995675034
13383661 66 16590598580557777304
13782708 43 18409730630005766725
13911852 28 18409731729480691895
14216079 64 18334575720408200059
14251764 30 18260832583307622882
14347424 109 18273212023311172808
14840074 17 12612748056407458187
15064986 96 17203618111875617630
15475509 35 18412261706105534922
16728300 4 18196368126477438831
17492 54 13767935602422773584
1813 80 17748827431802483412
1979834 28 17060063605910373502
20567600 234 16415481584126572473
20775530 9 18189602870524281802
21859007 373 18335971027125190157
23559900 14 17772496692034133005
2838139 119 11023826119984100064
3472631 163 10519978258272289198
3886686 26 17258503245189882798
4112364 45 14979659036006435210
463206 1 18335422391564439370
474113 269 18341888546838751311
5104073 3 17702952573034715299
513202 73 18114750313406505765
56633871 153 18411980265156454319
7970288 3 18259990366033236266
> <PUBCHEM_SHAPE_MULTIPOLES>
608.62
17.24
3.83
1.58
14.82
2.19
0.01
16.32
6.17
-3.93
0.43
-0.88
-0.39
0.28
> <PUBCHEM_SHAPE_SELFOVERLAP>
1320.461
> <PUBCHEM_SHAPE_VOLUME>
333.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$