5885
-OEChem-02282321233D
76 80 0 1 0 0 0 0 0999 V2000
5.7995 1.8802 -1.1248 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.7668 2.7849 -1.0905 P 0 0 1 0 0 0 0 0 0 0 0 0
-4.7152 2.7346 -0.8298 P 0 0 1 0 0 0 0 0 0 0 0 0
1.3370 1.2879 0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7884 -0.9904 -1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7679 1.1832 -0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 2.9264 1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6488 3.0365 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3668 -3.3375 -2.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8322 -4.1230 0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6763 1.2994 -1.6136 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1739 2.7928 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 1.2866 -2.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1929 1.1175 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8652 3.3772 -1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8072 4.1707 -1.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 1.5635 -1.9335 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9165 3.8498 -1.8329 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.6356 2.5968 0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 1.2885 4.3565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 -0.6527 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7724 -1.8453 0.9778 N 0 3 0 0 0 0 0 0 0 0 0 0
1.0364 -2.0053 -1.4647 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9229 -2.1678 0.6259 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6760 -4.3678 -0.4012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9032 -4.8834 -1.9238 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2854 1.8735 2.7396 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3990 1.5256 -0.1599 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0793 2.8429 0.5187 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5295 0.5594 0.6301 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5896 2.7024 0.8161 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6960 -2.4094 -1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8983 -2.7372 0.0966 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1532 -1.0359 -1.5309 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5385 -2.1607 -0.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7081 3.2195 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9251 0.1073 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8229 -1.8517 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -0.7949 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 -2.6763 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9348 -0.6447 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 -2.7720 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2323 -0.3233 2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5690 -3.9789 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2151 -2.5059 2.6281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3643 -1.2669 3.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2753 -3.4516 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4013 0.9754 3.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 1.5553 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 3.7213 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 0.2371 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3056 3.1820 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7779 -2.4524 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3285 -2.2296 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1141 -0.9023 -2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9294 -2.8496 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9031 2.6763 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8796 4.2863 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6438 0.2389 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0030 -0.0751 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 3.7573 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 0.0096 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 -3.0734 -2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7444 -4.4441 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6305 0.0150 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8722 -3.7172 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 -3.2495 3.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2075 -1.0585 4.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7933 1.6256 -3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0100 1.4275 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1584 -3.7972 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3280 4.2090 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 -4.5957 -2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 -5.8246 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4164 2.7907 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 1.7021 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
1 15 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
2 17 2 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
3 19 2 0 0 0 0
4 30 1 0 0 0 0
4 31 1 0 0 0 0
5 34 1 0 0 0 0
5 35 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 61 1 0 0 0 0
8 36 1 0 0 0 0
9 32 1 0 0 0 0
9 63 1 0 0 0 0
10 33 1 0 0 0 0
10 64 1 0 0 0 0
11 37 1 0 0 0 0
13 69 1 0 0 0 0
14 70 1 0 0 0 0
16 72 1 0 0 0 0
20 48 2 0 0 0 0
21 30 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 35 1 0 0 0 0
22 41 1 0 0 0 0
22 42 2 0 0 0 0
23 39 2 0 0 0 0
23 40 1 0 0 0 0
24 38 2 0 0 0 0
24 47 1 0 0 0 0
25 44 1 0 0 0 0
25 47 2 0 0 0 0
26 44 1 0 0 0 0
26 73 1 0 0 0 0
26 74 1 0 0 0 0
27 48 1 0 0 0 0
27 75 1 0 0 0 0
27 76 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 36 1 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
33 35 1 0 0 0 0
33 54 1 0 0 0 0
34 37 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
37 60 1 0 0 0 0
38 40 1 0 0 0 0
39 62 1 0 0 0 0
40 44 2 0 0 0 0
41 43 2 0 0 0 0
41 65 1 0 0 0 0
42 45 1 0 0 0 0
42 66 1 0 0 0 0
43 46 1 0 0 0 0
43 48 1 0 0 0 0
45 46 2 0 0 0 0
45 67 1 0 0 0 0
46 68 1 0 0 0 0
47 71 1 0 0 0 0
M CHG 2 18 -1 22 1
M END
> <PUBCHEM_COMPOUND_CID>
5885
> <PUBCHEM_CONFORMER_RMSD>
1.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
206
73
202
63
193
5
171
75
142
16
160
210
119
223
7
153
32
150
8
190
173
146
197
4
125
101
2
117
170
14
203
140
214
13
122
46
98
48
143
195
199
100
218
12
126
219
183
71
168
167
15
84
198
65
188
11
59
194
37
151
216
20
172
22
99
132
131
82
49
220
113
26
87
133
180
191
124
176
102
39
96
21
41
192
3
178
28
179
55
43
83
33
211
200
115
147
207
67
189
17
182
81
86
187
105
181
95
66
76
221
185
136
217
103
114
77
110
175
35
141
108
204
56
134
149
69
64
213
152
51
184
25
112
128
215
80
130
70
154
90
157
78
89
23
6
165
148
127
121
19
106
137
88
208
97
107
9
177
186
111
201
91
109
44
72
209
24
116
47
164
158
196
45
156
212
27
159
54
93
38
104
145
60
85
79
161
94
155
36
163
139
162
40
31
34
135
53
222
57
68
118
58
50
52
42
123
166
29
10
129
62
18
120
174
61
30
74
138
169
92
144
205
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
64
1 1.51
10 -0.68
11 -0.55
12 -0.54
13 -0.77
14 -0.77
15 -0.7
16 -0.77
17 -0.7
18 -0.95
19 -0.95
2 1.51
20 -0.57
21 0.05
22 -0.21
23 -0.57
24 -0.57
25 -0.62
26 -0.9
27 -0.8
28 0.28
29 0.28
3 1.44
30 0.54
31 0.28
32 0.28
33 0.28
34 0.28
35 0.77
36 0.28
37 0.28
38 0.11
39 0.04
4 -0.56
40 0.23
41 0.21
42 0.21
43 0.09
44 0.41
45 -0.15
46 -0.15
47 0.47
48 0.54
5 -0.56
6 -0.55
61 0.4
62 0.15
63 0.4
64 0.4
65 0.15
66 0.15
67 0.15
68 0.15
69 0.5
7 -0.68
70 0.5
71 0.15
72 0.5
73 0.4
74 0.4
75 0.37
76 0.37
8 -0.55
9 -0.68
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15
> <PUBCHEM_PHARMACOPHORE_FEATURES>
28
1 10 acceptor
1 10 donor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 19 acceptor
1 20 acceptor
1 26 cation
1 26 donor
1 27 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 7 donor
1 9 acceptor
1 9 donor
3 21 23 39 cation
3 21 24 38 cation
3 24 25 47 cation
4 1 13 14 15 anion
5 21 23 38 39 40 rings
5 4 28 29 30 31 rings
5 5 32 33 34 35 rings
6 22 41 42 43 45 46 rings
6 24 25 38 40 44 47 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
48
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
6
> <PUBCHEM_CONFORMER_ID>
000016FD00000001
> <PUBCHEM_MMFF94_ENERGY>
60.6226
> <PUBCHEM_FEATURE_SELFOVERLAP>
142.8
> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17386873671922264134
12156800 1 17758077481292529810
12608794 3 17910974443380877387
13383661 66 17700711815223382390
1361 2 17691109853329627775
13636023 20 17844797286140519386
140371 6 17971194961469309013
14068700 675 17559688423795775160
15001296 14 17971743386197062005
15324884 4 17471855182745391440
15406563 42 17967537891395969678
16112460 7 18127416657299210089
20764821 26 18335707074886306120
3493558 16 18341606014893578743
469060 322 18263937685960181524
57527452 28 17484818351970320287
5776283 40 18191036612064113046
> <PUBCHEM_SHAPE_MULTIPOLES>
864.72
11.88
6.62
2.97
5.87
2
-3.06
-4.7
7.24
0.49
2.56
-1.54
-0.17
0.58
> <PUBCHEM_SHAPE_SELFOVERLAP>
1813.985
> <PUBCHEM_SHAPE_VOLUME>
492.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$