12302249
-OEChem-03242317023D
52 55 0 1 0 0 0 0 0999 V2000
-1.8881 -2.4094 0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7562 -0.4127 -0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4865 0.7872 -0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 -2.2984 1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 -0.9721 2.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4743 -3.4892 -2.0800 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 1.3453 -0.0974 O 0 3 0 0 0 0 0 0 0 0 0 0
3.3764 -3.4301 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9704 -0.3207 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3060 5.5023 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6686 -0.1763 0.6294 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1477 -1.4988 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3639 -0.3429 1.4192 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9992 -2.2400 -0.6824 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3231 -1.1804 0.6687 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4006 -3.6284 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 -0.2578 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2047 1.1108 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4518 -1.2911 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8894 -1.0691 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3640 0.2464 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2789 2.2673 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 -2.1325 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7339 0.4977 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2240 2.7743 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0780 2.8352 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1650 -1.8783 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6339 -0.5649 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0951 3.8635 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9490 3.9244 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4576 4.4385 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4485 0.2057 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9536 -1.2947 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9528 0.6456 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6737 -1.6503 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5675 -1.4824 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7007 -4.2864 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5626 -4.1208 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2180 1.6224 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2125 -3.0083 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8184 -0.9863 3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1617 -2.9515 -2.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0891 -2.3109 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0855 1.5256 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0548 2.3339 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3137 2.4411 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8760 -2.6998 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4843 4.2546 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2276 4.3680 -2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1499 -4.0176 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1153 0.6412 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5589 5.7250 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 12 1 0 0 0 0
4 40 1 0 0 0 0
5 13 1 0 0 0 0
5 41 1 0 0 0 0
6 16 1 0 0 0 0
6 42 1 0 0 0 0
7 18 2 0 0 0 0
7 21 1 0 0 0 0
8 23 1 0 0 0 0
8 50 1 0 0 0 0
9 28 1 0 0 0 0
9 51 1 0 0 0 0
10 31 1 0 0 0 0
10 52 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 44 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
M CHG 1 7 1
M END
> <PUBCHEM_COMPOUND_CID>
12302249
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
149
195
95
219
127
122
203
152
46
218
222
90
87
205
210
192
30
193
180
84
177
147
128
115
73
143
62
21
47
11
199
155
61
142
137
9
163
135
33
131
223
211
136
151
189
190
104
228
22
89
56
20
160
121
31
99
170
139
86
168
100
116
227
157
124
215
6
77
140
71
36
53
123
37
102
112
230
175
111
225
94
202
4
7
200
233
117
45
204
68
169
234
57
188
226
165
174
76
34
129
185
150
19
81
107
153
8
164
179
23
24
1
148
63
132
156
16
178
48
176
114
191
85
18
214
78
65
74
10
88
134
201
158
221
103
154
12
162
67
229
113
52
17
27
208
15
184
198
59
159
2
216
92
97
64
106
72
91
209
70
105
109
161
80
75
13
141
35
25
194
42
197
40
119
146
173
108
66
133
44
50
49
196
120
83
55
41
181
207
60
186
26
96
54
182
231
58
232
38
130
183
118
138
69
126
212
39
32
206
145
3
220
43
82
110
166
101
14
79
144
93
51
98
167
217
125
171
187
28
29
172
224
213
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.53
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.09
18 0.85
19 -0.18
2 -0.36
20 0.03
21 0.92
22 0.09
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.68
30 -0.15
31 0.08
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
51 0.45
52 0.45
6 -0.68
7 -0.87
8 -0.53
9 -0.53
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 2 acceptor
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 8 donor
1 9 donor
6 1 11 12 13 14 15 rings
6 20 21 23 24 27 28 rings
6 22 25 26 29 30 31 rings
6 7 17 18 19 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
31
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
41
> <PUBCHEM_CONFORMER_ID>
00BBB7A900000005
> <PUBCHEM_MMFF94_ENERGY>
100.8829
> <PUBCHEM_FEATURE_SELFOVERLAP>
86.354
> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18410289250600530969
11552529 35 18200032833435114768
11578080 2 17845069840818739096
12156800 1 17974819844984776281
12160290 23 17977979832644082008
12166972 35 18055912336880121775
12422481 6 17761248455990474025
12553582 1 18263948659733355090
12741549 16 17604422019969853597
12788726 201 18261948557692568896
13004483 165 18409729530378139995
13134695 92 18120096331939864261
13140716 1 18192995048874580562
13583140 156 14333407831355261254
13690498 29 18196673808517779046
13692114 37 17907276772908030141
138480 1 15455649280406730933
13911987 19 17683820065779100804
13965767 371 17698479583064192619
140371 6 18114759199962561258
14068700 675 17916298532012370431
15361156 5 18263100854985981150
17138139 8 17620428521596094621
17980427 23 17632024151562934947
18335252 114 18337658799111485215
20028762 73 17188674361220930901
20587220 17 16761436011879890153
21049683 118 17757528782257491760
21133410 171 17542166477346876610
21133410 38 17409093501194347969
21236236 1 18266178318959091380
21641784 216 18114481010731142372
23558518 356 18043822987309505378
23559900 14 17906161103613371091
238 59 17543071637682438233
249057 3 18340483465757962175
283562 15 18335133198900119666
3380486 145 18410864273860015259
350125 39 18410858772635234528
4015057 19 18045780354130713827
4409770 3 18338229345897019973
463206 1 18264774444173509370
57527295 17 17750489885126275843
6004065 56 17977935010607954482
653340 110 18338510834079970208
7164475 11 18335425643202361364
9777508 108 18194395594259337024
> <PUBCHEM_SHAPE_MULTIPOLES>
579.27
10.51
6.09
1.3
13.41
6.59
0.21
-9.76
0.23
-6.99
-1.83
-1.72
-0.21
-0.71
> <PUBCHEM_SHAPE_SELFOVERLAP>
1268.293
> <PUBCHEM_SHAPE_VOLUME>
309.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$