124202081
-OEChem-10201915523D
32 32 0 1 0 0 0 0 0999 V2000
2.6569 -1.5986 -0.0955 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4714 2.8280 -0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1801 -0.1815 0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9275 1.2542 -1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 -2.6867 1.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0963 -1.5407 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7961 -1.8954 -1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5348 1.9806 -0.2368 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6459 2.8604 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2434 1.2809 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7949 2.1187 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1181 0.1416 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4537 0.3762 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5896 -1.1448 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3606 1.0411 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2610 -0.6757 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 -2.1965 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7325 -1.9620 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1790 1.2497 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2809 3.6465 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0266 3.3921 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 1.9997 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 0.8712 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6099 2.8145 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 1.6945 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 1.3731 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5521 -1.3406 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1179 2.2573 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3011 -0.4931 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9849 -3.1981 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3609 -2.7810 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4503 -2.6161 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
2 8 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
4 15 2 0 0 0 0
5 32 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
124202081
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
27
19
3
17
31
80
87
69
7
71
85
67
35
13
33
76
72
59
65
20
42
77
61
25
29
10
60
74
83
41
90
81
55
30
70
6
50
28
23
14
48
45
89
24
16
62
51
47
82
58
39
5
34
75
38
44
52
18
73
84
26
2
56
64
40
22
12
37
9
68
43
36
11
49
54
86
15
46
79
4
57
8
78
32
21
88
53
63
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.67
10 0.14
11 0.06
12 -0.14
13 -0.15
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 -0.15
2 -0.68
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.33
30 0.15
31 0.15
32 0.5
4 -0.57
5 -0.68
6 -0.65
7 -0.65
8 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion
6 12 13 14 16 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
2
> <PUBCHEM_CONFORMER_ID>
07672C6100000001
> <PUBCHEM_MMFF94_ENERGY>
25.3244
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.656
> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18125443257170361543
116883 192 18411134693385521925
12553582 1 18411429422425462865
12596599 1 17916325899211430578
12633257 1 18200323099798228547
14081887 123 18124297321657698234
14178342 30 18124868212594329425
1420 336 18049165458115870954
14251705 54 18413107272916601614
14251757 17 17970038133714120821
20291156 8 18412265025487390059
20645477 70 18193549193738655065
20905425 154 18412829092174376620
21285901 2 18115007706802171485
2255824 54 18049445047628727913
23184049 29 18338515223040810714
23557571 272 18057884650102058978
23559900 14 18271236231060068393
2748010 2 17616260611768524024
2871803 45 18339365270230962788
7364860 26 18271524324512342624
8199 65 17979354488440121272
9709674 26 18265894855454642915
> <PUBCHEM_SHAPE_MULTIPOLES>
339.07
6.98
3.56
0.95
2.14
0.48
0.02
-3.94
0.76
-1.58
0.1
-0.31
0.02
-0.07
> <PUBCHEM_SHAPE_SELFOVERLAP>
676.292
> <PUBCHEM_SHAPE_VOLUME>
200.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$