20140672
-OEChem-09042102023D
49 48 0 1 0 0 0 0 0999 V2000
-1.2458 1.1613 -0.4138 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 -0.5538 2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 -2.5357 -0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 0.5389 -2.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4580 1.7697 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2987 2.0744 -0.9394 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1534 3.2146 -1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 -1.2293 -0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0416 -3.1533 -1.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 -0.8822 0.2788 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1526 -2.3251 0.7992 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2706 0.0205 0.6209 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 -1.0304 0.9366 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8203 0.3107 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8449 -0.2779 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5317 -0.5300 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0577 -0.2236 -0.1637 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3466 -0.6541 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 2.6623 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4204 2.4701 0.7029 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9499 -2.0473 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8356 3.5437 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9410 0.9226 -1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 2.5504 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1289 -3.2380 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1268 -2.5588 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0773 -1.4668 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7357 0.1732 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1638 0.9740 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9945 -1.0703 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7578 0.6635 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3146 0.2946 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6034 -1.4547 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 -0.9248 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1769 -1.1658 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 3.4623 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3428 2.9610 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5577 1.4919 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2298 3.4834 2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8864 3.4261 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7212 4.5483 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3637 -1.8917 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3887 -0.7242 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0865 -0.0251 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6661 -3.6804 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 -4.0172 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2755 1.2867 -2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0525 1.8148 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5764 -0.8097 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 18 2 0 0 0 0
3 21 2 0 0 0 0
4 23 1 0 0 0 0
4 47 1 0 0 0 0
5 24 1 0 0 0 0
5 48 1 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 26 1 0 0 0 0
8 49 1 0 0 0 0
9 26 2 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 34 1 0 0 0 0
11 21 1 0 0 0 0
11 25 1 0 0 0 0
11 42 1 0 0 0 0
12 17 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 23 1 0 0 0 0
17 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
20140672
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
179
36
77
132
173
122
11
73
175
40
166
127
76
141
79
180
124
22
49
146
55
158
45
78
100
151
80
143
103
99
125
115
160
42
14
43
148
135
126
72
24
155
68
130
13
181
90
117
56
101
113
183
27
149
118
92
32
169
104
109
85
172
51
156
147
30
20
65
96
9
145
60
111
58
89
47
171
59
116
161
184
17
102
133
174
87
21
18
144
26
86
163
57
170
81
165
154
123
71
140
110
94
107
38
54
153
105
83
64
128
93
95
178
25
157
35
131
176
53
74
28
33
50
5
70
138
46
66
44
23
88
29
121
167
142
61
12
168
108
136
137
182
177
119
2
62
10
37
15
34
129
41
152
63
91
84
82
3
39
134
139
98
4
19
159
6
97
8
67
114
52
16
112
31
164
150
48
162
185
7
75
120
106
69
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.46
10 -0.73
11 -0.73
12 -0.99
13 0.36
14 0.23
16 0.06
17 0.33
18 0.57
19 0.23
2 -0.57
20 0.06
21 0.57
23 0.66
24 0.66
25 0.36
26 0.66
3 -0.57
34 0.37
4 -0.65
42 0.37
43 0.36
44 0.36
47 0.5
48 0.5
49 0.5
5 -0.65
6 -0.57
7 -0.57
8 -0.65
9 -0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15
> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 10 donor
1 11 donor
1 12 cation
1 12 donor
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 4 6 23 anion
3 5 7 24 anion
3 8 9 26 anion
4 1 14 19 20 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
26
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
4
> <PUBCHEM_CONFORMER_ID>
0133528000000001
> <PUBCHEM_MMFF94_ENERGY>
37.5154
> <PUBCHEM_FEATURE_SELFOVERLAP>
86.455
> <PUBCHEM_SHAPE_FINGERPRINT>
10454371 7 18413394245367308749
12788726 201 18335411409137826523
13540713 5 18189320299972364754
13911987 19 18192137210630396597
14556957 393 18262802998386273599
15876981 60 18263927803461811423
17913733 40 14996279206695860568
19427546 20 18408324418731497738
21236236 1 18411135835799148499
249057 25 17968092058605227590
25147074 1 18041545963269429698
255183 451 17693936706584255959
266924 1 18114169835807789626
2838139 119 18040436556042433596
46194498 28 17702668916494167056
5171179 24 18057031626652935393
5486654 2 18269547257368406769
5969126 39 18200021971093746279
7237137 82 18412828001194706513
7808743 9 18338798909962862280
> <PUBCHEM_SHAPE_MULTIPOLES>
477.02
15.84
4.39
1.53
25.95
0.06
-0.06
6.18
-4.92
-10.24
-0.37
0.68
0.47
-2.06
> <PUBCHEM_SHAPE_SELFOVERLAP>
922.481
> <PUBCHEM_SHAPE_VOLUME>
288.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$