91581
-OEChem-12292200183D
52 54 0 1 0 0 0 0 0999 V2000
0.1740 2.0668 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 3.7544 0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5768 -1.1529 0.7154 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 1.3455 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 0.3489 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4623 1.6896 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9497 1.1821 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6385 1.9443 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8050 -0.8201 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4108 2.6267 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3255 -2.0058 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5510 -3.1033 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7215 -2.3410 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 2.9063 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 2.1526 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2870 0.8363 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 2.7780 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4839 0.1360 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4910 2.0776 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 0.7566 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 -2.0110 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 -2.0055 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0386 -2.8515 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9709 -2.8696 -1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9898 -3.7159 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 -3.7249 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8104 0.1410 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 1.7631 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4944 2.1327 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9105 0.8597 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5410 0.4466 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 2.9715 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3061 1.3663 2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6590 1.9639 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5420 -0.6964 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 -2.8162 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9842 -3.9966 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6134 -3.3647 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5436 -1.5187 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7878 -2.5861 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1517 -3.2056 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 3.8093 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 3.1917 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 0.3744 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2340 3.8068 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3493 2.5607 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5207 0.2161 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 -1.3662 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4528 -2.8451 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 -2.8797 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -4.3814 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3604 -4.3981 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 10 2 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 27 1 0 0 0 0
6 10 1 0 0 0 0
6 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 2 0 0 0 0
9 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
91581
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
160
129
141
22
45
173
56
43
147
135
6
5
115
103
84
154
120
96
19
78
75
87
44
121
57
97
49
15
134
42
82
99
132
152
14
104
167
81
34
76
156
91
29
51
58
21
148
65
86
11
90
30
145
60
35
27
89
67
70
98
144
133
139
142
130
162
138
3
92
31
64
114
109
95
17
93
165
40
28
4
153
61
172
150
140
79
13
83
163
136
108
168
66
71
23
146
126
112
25
59
7
88
171
124
119
16
111
105
32
101
50
149
24
12
170
166
125
9
2
80
52
155
131
18
53
157
63
72
106
117
122
143
102
74
94
169
54
48
47
62
164
116
10
113
8
68
110
123
39
38
118
20
41
36
158
46
55
159
26
107
161
85
127
137
77
174
73
69
128
151
37
33
100
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.43
10 0.72
11 -0.28
12 0.14
13 0.14
14 0.42
15 -0.14
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.1
28 0.1
3 -0.17
35 0.15
4 -0.19
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.06
50 0.15
51 0.15
52 0.15
6 -0.1
7 0.09
8 0.09
9 -0.19
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
3 11 12 13 hydrophobe
3 4 7 8 hydrophobe
6 15 16 17 18 19 20 rings
6 21 22 23 24 25 26 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
26
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <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>
1
> <PUBCHEM_CONFORMER_ID>
000165BD00000001
> <PUBCHEM_MMFF94_ENERGY>
71.4772
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447
> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18265618877750922572
107951 10 17458061552447335601
11014199 57 17546447138338038710
11370993 70 18410569561593813589
11513181 2 18273495671615357638
12038231 1 18266181630067393394
12422481 6 18193587591215897683
12539773 59 16116870967520683699
12553582 1 17905896133905257007
12838863 1 18049702045840156383
13122387 1 18122911919288903338
13140716 1 18195249918724926992
13402501 40 18267307529868630903
14251757 5 18264510514427600268
14466204 15 18049437050658228706
14725015 67 18120366562739510835
14931854 50 17833277419401606879
16112460 7 18127986199969149096
17093844 170 18411133598421737816
17627616 140 17180537979191638058
19930381 70 18121779431155156877
20621476 13 18339923705910076886
20764821 26 18337955571474469246
22113638 7 18339353050843205999
23559900 14 18411698755920348956
3298306 158 18046617907344904245
508706 21 18337393849934747630
5309563 4 17326621800098220819
6433294 58 18410577322668445096
9709674 26 18410576214461355229
> <PUBCHEM_SHAPE_MULTIPOLES>
517.46
9.1
5.74
1.18
1.32
2.18
-0.15
-2.63
0.39
0.09
-0.2
0.45
0.64
1.66
> <PUBCHEM_SHAPE_SELFOVERLAP>
1099.405
> <PUBCHEM_SHAPE_VOLUME>
290.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$