5497182
-OEChem-09032121183D
58 57 0 0 0 0 0 0 0999 V2000
2.7242 3.2495 -0.6762 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 3.1741 -2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 2.3758 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3926 1.7272 1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4653 3.6891 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0352 0.4561 2.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7741 4.3836 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2674 -0.1830 3.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 -1.1300 2.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4583 3.5450 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6296 -1.6664 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 -1.4214 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 -0.7089 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4356 0.0107 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 -0.4298 -2.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 -2.1917 -2.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2063 -1.3649 -3.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6969 -1.2980 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 -2.0072 -2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 -1.6087 -1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8229 -2.5118 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 -2.1478 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 -2.8621 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5274 -1.0793 2.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3041 1.6673 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 2.5675 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8752 2.4433 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1185 1.5045 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9628 4.3756 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1751 3.4901 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 -0.2297 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3767 0.7174 3.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5027 5.3386 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 4.6134 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5989 0.1595 4.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8598 -1.5358 3.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 -1.3262 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 -2.7542 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 -1.8804 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5473 -0.6278 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 1.0838 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 -0.0751 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1944 2.7017 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6573 0.0605 -3.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5777 -3.2449 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5939 -2.0454 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1105 -1.5641 -4.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3701 -0.5000 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 -0.8602 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4561 -2.2306 -3.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0661 -1.5218 -1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9407 -3.1343 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4303 -1.6990 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 -2.9077 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9320 -3.7551 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4559 -1.5037 3.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7945 -0.2702 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5264 -0.6481 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 43 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 2 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 2 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 2 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5497182
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
116
143
60
211
194
52
23
196
31
178
48
101
122
1
109
108
39
193
85
135
164
128
157
131
72
176
19
195
84
117
20
25
8
186
70
42
197
97
41
125
44
132
22
180
95
141
30
161
148
170
64
24
146
199
15
181
75
134
177
133
113
90
166
208
120
140
123
82
154
147
61
51
121
192
174
66
36
153
151
201
50
57
53
99
103
159
35
172
173
29
4
96
98
107
88
54
207
130
150
71
112
163
80
190
155
89
149
171
209
188
10
17
115
139
6
74
162
200
183
118
119
210
185
169
73
86
205
67
92
129
165
100
168
152
93
38
206
43
187
37
5
77
32
189
213
114
40
215
144
69
184
214
62
2
91
55
33
59
182
156
56
78
160
83
126
124
110
202
179
203
158
76
63
94
87
142
204
45
111
136
145
68
104
27
138
7
175
167
127
28
65
11
3
137
198
79
14
81
106
191
58
105
21
212
102
16
18
26
12
34
46
49
13
47
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.65
10 0.66
11 0.28
12 -0.29
13 -0.29
14 0.28
15 -0.29
16 0.28
17 -0.29
18 0.28
19 -0.29
2 -0.57
20 -0.29
21 -0.29
22 0.14
23 -0.29
35 0.15
36 0.15
39 0.15
40 0.15
43 0.5
44 0.15
47 0.15
50 0.15
51 0.15
52 0.15
55 0.15
6 0.14
7 0.06
8 -0.29
9 -0.29
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
3 1 2 10 anion
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0053E15E00000009
> <PUBCHEM_MMFF94_ENERGY>
13.0958
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504
> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17754494384210769609
14840074 17 17988916812328686018
21304303 282 17032433823249034088
35225 105 17105410600560110253
> <PUBCHEM_SHAPE_MULTIPOLES>
482.17
6.23
5.33
4.02
5.7
8.63
0.05
-5
4.19
0.97
-2.43
-1.46
-1.56
-1.11
> <PUBCHEM_SHAPE_SELFOVERLAP>
912.244
> <PUBCHEM_SHAPE_VOLUME>
294.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$