472
-OEChem-03112022363D
24 24 0 0 0 0 0 0 0999 V2000
0.0683 1.6433 0.9628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6116 1.4618 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7115 0.1132 -0.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 -1.8204 -0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1939 2.1988 -0.3939 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4016 -0.0291 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 0.4842 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1531 -0.4180 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4191 0.8140 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6448 -1.3938 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6797 0.2924 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 -1.9152 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9228 -1.0722 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4492 0.2638 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -0.6229 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3043 -0.9587 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9458 -1.1301 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8808 -2.0754 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4818 0.9381 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0965 -2.9770 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9047 -1.4783 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2855 2.6023 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 2.7924 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5201 -0.4310 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 14 2 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 15 2 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
472
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
72
57
32
12
39
22
80
77
49
68
86
2
27
36
29
74
13
45
30
84
11
63
4
23
6
50
67
55
42
69
79
21
76
73
82
20
52
41
59
35
58
40
14
62
19
43
48
8
56
71
53
60
44
28
65
25
83
26
66
38
51
75
54
70
9
3
7
31
15
5
10
61
64
34
47
16
46
85
37
33
18
78
81
17
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.51
15 0.72
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.4
23 0.4
24 0.5
3 -0.65
4 -0.57
5 -0.9
6 0.09
7 0.42
8 0.12
9 0.1
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 8 anion
3 3 4 15 anion
6 6 9 10 11 12 13 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
11
> <PUBCHEM_CONFORMER_ID>
000001D800000001
> <PUBCHEM_MMFF94_ENERGY>
47.509
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.746
> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17822016457712083974
12032990 46 18265052603983541619
12186901 62 17967806133720632247
12670543 26 18337375090477526079
13296908 3 18201997754812574264
14250199 8 17677060151694121604
14911166 2 18410564090258957861
17834074 16 18410574010963751774
17870717 6 18342189829608480246
18186145 218 17749101214344560155
1986462 14 18408604742677922847
200 152 17989205953679529634
20201158 50 18343303656151289214
20281475 54 18270965764363709243
20645476 183 17385436644442308563
20645477 70 18202285835618064222
20871999 31 18409163294811874701
21119208 17 17967249805963332903
22094290 60 18335139791152588509
221490 88 18264776630538060362
22485316 2 18202279234015901106
23402539 116 18410566276123083101
23402655 69 18187927244519708172
23403322 49 18343866593362304942
23557571 272 18272095971848696620
23559900 14 18412819184212455816
2748010 2 18049143756215557059
3312278 4 18413110537218295370
4028521 119 17821719520921790157
4214541 1 18409448046922329252
4921388 177 16732994166575771195
559249 180 18118396251004170690
573450 72 18115292398387399354
58051976 100 18410295813062717623
7364860 26 18197213874225849256
8809292 202 18408887373243825539
93112 12 18407478868704375204
9709674 26 18410862053172668702
> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
8.05
1.89
0.74
5.52
0.13
0.04
-2.15
-1.95
-0.74
0.04
-0.06
0.08
0.19
> <PUBCHEM_SHAPE_SELFOVERLAP>
589.012
> <PUBCHEM_SHAPE_VOLUME>
155.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$