131751235
-OEChem-09042104123D
61 60 0 0 0 0 0 0 0999 V2000
11.0212 1.9403 -0.0836 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1347 1.4010 -0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8147 2.6165 -0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3774 -0.9292 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 -0.4373 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6635 -0.2564 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3889 -0.6611 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 -0.3193 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 -1.0235 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0339 -1.2965 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1559 -0.1162 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8863 -0.8126 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7457 -1.5591 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8761 -0.9600 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4859 -2.4202 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 -0.3771 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0835 1.0468 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3191 -0.9017 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4237 -1.8367 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5670 -2.1533 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6446 0.0682 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8387 -2.5927 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1606 -0.1569 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8772 1.2459 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4217 0.3007 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2048 1.9086 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3663 3.2286 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6734 1.7543 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4551 3.2990 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6017 0.8269 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1463 0.7634 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5724 -2.1075 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8295 -2.3631 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0689 0.9650 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9670 -1.8909 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8562 -2.0395 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0628 -2.6600 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5468 -2.9604 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -2.8739 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3407 0.7043 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6603 1.2630 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1684 1.6378 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6344 1.4275 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5229 0.1550 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1369 -2.8839 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3224 -2.6380 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9455 -2.5818 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5992 -2.4253 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4242 -0.4154 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4509 -2.4178 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4199 -3.6014 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4813 -2.5849 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3924 0.6009 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1257 1.7446 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2828 -0.3538 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9789 3.8929 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3993 3.7150 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8513 3.0657 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1149 3.7213 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0841 3.8918 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5481 3.3097 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 29 1 0 0 0 0
2 26 2 0 0 0 0
3 28 2 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 15 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 12 2 0 0 0 0
6 30 1 0 0 0 0
7 11 2 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 18 2 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 2 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 16 2 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 54 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131751235
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
31
34
58
156
25
99
162
48
69
47
82
139
72
122
172
21
40
171
14
45
150
86
12
105
94
26
165
43
71
36
57
108
159
134
8
18
144
7
163
161
41
154
143
92
49
147
137
140
23
19
153
97
20
70
51
54
89
50
60
24
177
127
59
61
149
75
90
42
67
52
107
91
87
158
5
106
35
22
175
128
95
29
1
104
170
155
151
6
33
117
78
13
115
37
173
88
103
15
65
56
133
169
30
102
83
73
124
130
4
111
152
120
80
96
138
129
17
145
116
46
167
39
98
77
53
101
160
11
9
109
121
136
141
68
166
135
131
168
126
28
164
27
142
146
44
64
76
157
10
3
81
93
84
38
100
119
66
114
16
110
148
132
62
174
176
63
32
55
112
125
113
85
123
118
79
74
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 0.14
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 -0.15
22 0.14
23 -0.15
24 -0.14
25 -0.14
26 0.49
27 0.06
28 0.71
29 0.28
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.14
40 0.15
44 0.15
45 0.15
49 0.15
5 -0.14
53 0.15
54 0.15
55 0.15
6 -0.15
7 -0.14
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 17 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 22 hydrophobe
1 3 acceptor
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
9
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
204
> <PUBCHEM_CONFORMER_ID>
07DA5D4300000002
> <PUBCHEM_MMFF94_ENERGY>
69.935
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449
> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 18186239525000675915
11211813 74 18059289968508869048
12089408 11 18412260640410735527
12144603 126 18343863338262365430
12522641 33 17489871526870576374
12664476 115 18411415099247776133
14040221 8 17632581530448116489
14251764 46 18343300345628361167
15061470 23 18412823586021275073
15145343 6 17531540848836338241
15510794 2 18114183059970071186
155225 1 18411136943731931700
15840311 113 18334297574864717582
16120349 18 18409727400902607436
16728433 110 18260547827297469462
20105231 36 10737290151960575279
21362267 2 18337939191229877788
21362267 313 18339077069341157434
232437 2 18334857195295727090
44280117 145 18341891957565556399
44575985 110 17774731892690191310
5028188 123 18343579669111339071
5381727 24 8574714593924388633
636783 248 18408609140967066675
67123 10 18410011048231144502
9937071 3 14779546759925000987
> <PUBCHEM_SHAPE_MULTIPOLES>
579.2
57.38
3.08
0.66
25.43
2.11
-0.03
44.35
-1.27
-3.45
-0.28
0.4
0.07
-2.27
> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.155
> <PUBCHEM_SHAPE_VOLUME>
344.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$