445580
-OEChem-03112023463D
56 55 0 0 0 0 0 0 0999 V2000
-3.3950 -1.4509 1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6390 -2.6325 -0.1892 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7398 -0.4666 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4045 1.6390 -1.8489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3045 2.0927 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 0.8212 2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9313 -0.3955 -0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6563 0.7361 -2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -1.9697 0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6605 1.6347 -2.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 2.9370 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6272 3.1408 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 2.2749 2.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 -1.2961 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0361 1.7077 3.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 -0.5459 3.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8719 -1.7274 2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 -2.8527 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3205 -2.5714 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 -1.0331 -2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 0.2468 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6771 -0.3455 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0409 -1.6102 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 1.6667 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8259 -0.6269 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 -1.3560 -2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4423 1.5382 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3098 0.7764 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3881 2.2227 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 1.0647 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 1.2766 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9208 0.7810 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8726 -0.3089 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8763 0.4970 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4939 0.8763 -3.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4304 -2.4877 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 -1.0423 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 2.4382 -3.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 3.7618 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4968 4.1336 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 2.9204 3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 -0.4449 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 -1.3921 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 1.9131 4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3264 -0.5740 4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 -2.6167 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 -3.8513 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9623 -3.3763 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 -1.4350 -3.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8204 -0.3651 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 0.2543 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6408 -0.1943 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9561 1.7006 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 2.3108 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8525 2.0933 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4663 -2.2480 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 56 1 0 0 0 0
2 23 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 23 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 2 0 0 0 0
8 35 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 2 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 2 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
445580
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
109
98
141
212
8
148
118
80
171
194
71
206
169
33
184
35
207
107
166
180
6
133
205
95
25
134
11
156
86
29
190
152
93
178
69
41
161
9
143
48
126
155
120
203
154
145
2
209
12
73
151
3
89
121
113
105
102
186
210
14
201
56
58
211
32
38
63
193
79
20
198
165
28
123
204
1
176
202
97
36
137
157
187
177
100
191
94
130
54
70
189
122
22
146
167
81
144
37
192
17
170
117
34
142
149
159
68
131
110
39
108
199
13
85
163
168
78
179
136
99
42
16
195
66
147
77
174
23
114
129
138
90
200
64
21
4
83
49
182
30
19
59
27
115
46
150
196
55
181
84
135
101
153
26
116
160
74
111
47
40
106
76
91
197
18
87
128
125
82
62
112
185
172
51
104
61
164
175
43
92
24
119
158
45
188
183
88
162
127
44
57
65
124
173
208
72
53
96
15
50
103
52
10
75
60
140
132
67
7
31
139
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.65
10 -0.29
11 -0.29
12 -0.29
13 -0.29
14 0.28
15 -0.29
16 -0.29
17 -0.29
18 -0.29
19 -0.29
2 -0.57
20 -0.29
21 0.14
22 -0.29
23 0.66
3 0.14
35 0.15
38 0.15
39 0.15
4 0.28
40 0.15
41 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.28
52 0.15
56 0.5
6 0.28
7 0.06
8 -0.29
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
3 1 2 23 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
0006CC8C00000005
> <PUBCHEM_MMFF94_ENERGY>
15.9924
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355
> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 14059822069363593729
13773456 73 10591183842900669693
14251757 17 18188208822454229948
14932701 244 17775567516583551432
15664445 248 18125687211329475572
18981168 100 14926498559346925120
20397935 3 17461125860898610163
20429585 67 18412268358344932499
23419403 2 17174940769357966347
35225 105 17341252563389558117
469060 322 17823158802832431892
4742675 86 17970376791822041406
> <PUBCHEM_SHAPE_MULTIPOLES>
482.17
7.62
3.78
3.63
1.34
0.56
1.09
-4.59
-3.99
-1.08
0.83
-0.32
1.2
0.71
> <PUBCHEM_SHAPE_SELFOVERLAP>
918.335
> <PUBCHEM_SHAPE_VOLUME>
292.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$