5320686
-OEChem-10181901553D
69 73 0 1 0 0 0 0 0999 V2000
1.8604 -1.8501 0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7944 0.0466 1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3310 -4.7497 -1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4828 -3.7854 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3677 -0.8511 0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3919 -2.7814 -0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5306 2.6718 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 -0.6680 2.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8503 -4.0514 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2317 -0.2766 2.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1053 3.5317 0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2936 3.8827 -2.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8706 1.5494 -1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 -3.7764 -0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4572 -2.9473 -0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9771 -2.8832 -0.6066 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2587 -1.7387 0.7386 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9847 -0.9735 0.3803 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6703 -3.6700 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6560 0.7824 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6498 1.8912 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 0.3333 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 1.1582 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6040 -3.0916 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6653 2.2895 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8661 2.4134 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 0.8178 1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7757 3.0895 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5794 -2.0589 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6741 3.3324 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2108 1.9885 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1548 1.6193 1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0203 2.7530 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8256 3.8263 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3626 2.4824 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1700 3.4013 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 -2.1378 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9057 -1.1688 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7481 -0.3498 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0370 -1.0953 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7492 0.5678 -2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0381 -0.1777 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8942 0.6538 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0168 -4.3119 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 -2.6340 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0898 -2.4172 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2344 -2.0576 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 -0.5183 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5332 -4.1322 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6782 -4.4542 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6287 -5.4124 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2114 -4.0648 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1978 -0.0799 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 3.9718 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2060 -1.2559 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 3.6731 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5869 1.2811 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1275 1.3606 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 4.5418 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 2.1449 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 -2.9535 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4041 -0.7723 2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8325 4.2699 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3774 3.4821 -3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8843 -0.3961 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1626 -1.7346 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6273 1.2076 -2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9273 -0.1146 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6054 2.0411 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 51 1 0 0 0 0
4 15 1 0 0 0 0
4 52 1 0 0 0 0
5 17 1 0 0 0 0
5 53 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 22 2 0 0 0 0
9 24 2 0 0 0 0
10 27 1 0 0 0 0
10 62 1 0 0 0 0
11 33 1 0 0 0 0
11 63 1 0 0 0 0
12 36 1 0 0 0 0
12 64 1 0 0 0 0
13 43 1 0 0 0 0
13 69 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 27 2 0 0 0 0
24 29 1 0 0 0 0
25 28 2 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
28 54 1 0 0 0 0
29 37 2 0 0 0 0
29 55 1 0 0 0 0
30 34 1 0 0 0 0
30 56 1 0 0 0 0
31 35 2 0 0 0 0
31 57 1 0 0 0 0
32 33 2 0 0 0 0
32 58 1 0 0 0 0
34 36 2 0 0 0 0
34 59 1 0 0 0 0
35 36 1 0 0 0 0
35 60 1 0 0 0 0
37 38 1 0 0 0 0
37 61 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 65 1 0 0 0 0
40 42 2 0 0 0 0
40 66 1 0 0 0 0
41 43 2 0 0 0 0
41 67 1 0 0 0 0
42 43 1 0 0 0 0
42 68 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5320686
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
128
90
94
99
159
45
195
3
53
33
29
77
132
196
40
73
122
186
127
65
172
144
36
95
44
100
23
46
82
37
91
191
107
188
10
102
194
192
105
24
76
97
163
11
54
167
176
103
157
71
69
164
15
32
168
125
87
93
123
136
135
80
2
57
115
145
52
148
152
182
14
98
9
147
184
158
183
83
38
109
189
26
67
50
175
161
78
12
180
30
154
114
169
96
64
155
178
166
117
31
187
124
92
143
156
177
120
118
8
79
139
193
185
111
28
113
174
51
160
181
121
171
138
112
170
134
165
130
6
39
72
173
106
19
59
60
68
137
150
47
18
140
21
22
131
86
119
56
142
42
20
190
49
101
41
48
84
133
55
129
5
151
34
43
27
63
81
153
4
149
7
89
70
104
146
179
108
16
58
25
116
61
88
141
85
17
13
66
110
62
75
74
126
162
35
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
62
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 -0.53
14 0.28
15 0.28
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.36
20 0.09
21 0.05
22 0.47
23 0.09
24 0.71
25 0.08
26 0.03
27 0.08
28 -0.15
29 -0.14
3 -0.68
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 -0.15
35 -0.15
36 0.08
37 -0.18
38 0.03
39 -0.15
4 -0.68
40 -0.15
41 -0.15
42 -0.15
43 0.08
5 -0.68
51 0.4
52 0.4
53 0.4
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.43
60 0.15
61 0.15
62 0.45
63 0.45
64 0.45
65 0.15
66 0.15
67 0.15
68 0.15
69 0.45
7 -0.16
8 -0.57
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 1 14 15 16 17 18 rings
6 23 25 27 28 32 33 rings
6 26 30 31 34 35 36 rings
6 38 39 40 41 42 43 rings
6 7 20 21 22 23 25 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
43
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
114
> <PUBCHEM_CONFORMER_ID>
00512FEE00000001
> <PUBCHEM_MMFF94_ENERGY>
132.2366
> <PUBCHEM_FEATURE_SELFOVERLAP>
101.6
> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 17690877817399806122
10190206 1 18126021570269812892
10675989 125 18411975883951702027
11093857 51 18202275918686874798
11135926 11 18339654450168038529
11513181 2 18262808358490530900
11578080 2 16009037237016064530
12788726 201 17988932201613589553
13111901 51 18342177782056500584
13560911 43 18189889834120978963
140371 6 18341895156240200678
14415361 349 17985557654552103238
15082195 135 18410292484842988120
15406563 228 18265613191045307662
15781502 409 18042687389462396667
16992727 255 18046632484464394380
17627616 140 18339656597904595124
19304144 158 17969773262939155381
19311894 1 17406283604238547214
20764821 26 18198073486460390001
338550 245 18270399382747125771
4394409 98 18119255205566176348
46194498 28 18187636973307680717
463206 1 17840305523733160761
5265222 85 17831303066133481541
> <PUBCHEM_SHAPE_MULTIPOLES>
808.62
15.4
6.39
2.01
15.41
3.22
0.14
-5.47
-8.82
-8.98
-1.64
0.5
-1.08
-2.5
> <PUBCHEM_SHAPE_SELFOVERLAP>
1777.57
> <PUBCHEM_SHAPE_VOLUME>
431.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$