19816750
-OEChem-12252222233D
40 40 0 1 0 0 0 0 0999 V2000
0.7710 -2.5300 1.5248 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 2.1698 2.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 2.2450 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8969 1.0385 -2.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5791 -0.0204 -0.4993 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3167 2.8593 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5919 -0.5380 0.3506 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4138 -3.8598 -0.5356 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5143 0.2103 1.1667 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7286 -2.4396 -0.3763 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9642 0.0930 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1549 -2.2783 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 -1.8699 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2451 0.6420 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7317 -0.9072 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0079 1.6361 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5515 0.1169 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4447 -0.6656 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 0.4915 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 1.3825 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9775 0.6000 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7974 1.6241 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 -0.2078 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6212 -1.9544 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6150 0.6186 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2677 -0.9618 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 -3.0162 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 -2.4870 1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1681 -0.0753 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 1.7099 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 0.1175 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5073 -3.9596 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 -4.2853 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0048 -0.0588 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 -1.4546 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9406 2.1760 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5303 0.7755 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 3.0868 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8339 0.9591 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7772 2.8473 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 38 1 0 0 0 0
3 16 2 0 0 0 0
4 19 1 0 0 0 0
4 39 1 0 0 0 0
5 19 2 0 0 0 0
6 22 1 0 0 0 0
6 40 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
19816750
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
108
7
99
103
20
163
3
28
60
146
53
39
79
159
112
104
29
74
44
127
167
170
100
45
88
14
96
173
161
37
106
92
135
89
141
36
43
90
160
48
65
138
19
11
129
30
49
80
158
154
132
54
50
72
156
128
143
101
81
121
55
162
107
56
139
93
40
85
9
27
166
12
62
168
136
131
47
69
35
24
18
41
165
13
119
8
82
110
31
76
114
52
113
147
21
51
125
122
6
23
171
153
10
155
17
111
42
124
46
105
86
84
64
145
59
98
97
91
67
149
172
144
32
117
95
134
94
58
151
140
22
164
34
169
126
57
157
83
71
15
87
115
4
5
148
75
73
174
77
2
130
133
150
16
142
120
118
70
26
78
123
102
63
137
25
66
116
38
68
61
152
109
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 0.33
12 0.14
13 0.57
14 0.06
15 -0.14
16 0.66
17 -0.15
18 -0.15
19 0.66
2 -0.65
20 -0.15
21 -0.15
22 0.08
29 0.37
3 -0.57
32 0.36
33 0.36
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
39 0.5
4 -0.65
40 0.45
5 -0.57
6 -0.53
7 -0.73
8 -0.99
9 0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 cation
1 8 donor
3 2 3 16 anion
3 4 5 19 anion
6 15 17 18 20 21 22 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
012E612E00000001
> <PUBCHEM_MMFF94_ENERGY>
37.9558
> <PUBCHEM_FEATURE_SELFOVERLAP>
61.014
> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18338812143221149305
10759866 29 17968656021443008824
11370993 144 13479672219204389548
13690498 29 17837790168005896894
14251751 93 18041568043120901478
14251757 17 18200876291913118096
14251757 5 18339937012124850932
14713325 29 17460337652711383770
18186145 218 18059570334318088491
21069387 34 15984831492361319390
221357 26 18200590414478871279
22393880 68 18129361787894780685
23402539 116 18341898472460543340
350125 39 18338241561100358499
5262128 65 17203324554855462985
5283173 99 18339643460090753640
57724786 102 17678453061275332861
7226269 152 18343021082438209712
81228 2 17474100381543002243
9709674 26 17843107366907336337
> <PUBCHEM_SHAPE_MULTIPOLES>
407.57
9.16
3.3
1.7
7.33
1.95
0.03
-4.97
6.05
-2.21
-0.36
1.23
-0.73
0.05
> <PUBCHEM_SHAPE_SELFOVERLAP>
833.287
> <PUBCHEM_SHAPE_VOLUME>
233.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$