161500
-OEChem-03112022513D
33 34 0 1 0 0 0 0 0999 V2000
3.8773 -0.7971 -0.0208 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.1067 0.4896 -1.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7027 3.4276 -0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 2.1251 1.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 0.0317 -0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2400 -1.6041 1.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7619 0.3532 0.6926 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6177 -1.6392 -1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9375 -0.7246 -0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9474 -2.8848 0.3566 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2485 -0.2594 -0.4938 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1245 2.4223 0.3197 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2065 1.4679 0.7851 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7573 1.5206 -0.5384 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4030 0.6063 -0.4529 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8713 0.8514 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2496 -1.1134 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 -1.8247 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2295 -2.4484 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 2.9250 1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8499 0.8718 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1802 2.0496 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0634 1.0776 -1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 0.2232 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5241 1.6086 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0221 3.9927 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6795 2.6893 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1175 -1.7989 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0715 -3.1198 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1010 0.7236 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2177 -0.5617 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 -2.2410 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6389 0.1163 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 13 1 0 0 0 0
4 27 1 0 0 0 0
5 16 1 0 0 0 0
6 32 1 0 0 0 0
7 33 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
13 21 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
161500
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
8
24
68
51
44
5
39
46
74
63
6
47
58
27
66
75
40
52
41
7
30
50
72
76
15
56
65
57
35
64
36
26
18
73
9
67
61
20
3
43
62
70
23
17
49
69
55
45
16
42
11
37
54
48
12
28
31
53
2
71
13
32
22
60
59
19
1
25
14
10
21
34
4
33
29
38
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.51
10 -0.57
11 -0.88
12 0.28
13 0.28
14 0.28
15 0.54
16 0.28
17 -0.07
18 0.04
19 0.08
2 -0.56
26 0.4
27 0.4
28 0.15
29 0.15
3 -0.68
30 0.4
31 0.4
32 0.5
33 0.5
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 0.05
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 11 cation
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 9 10 18 cation
4 1 6 7 8 anion
5 2 12 13 14 15 rings
5 9 10 17 18 19 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <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>
1
> <PUBCHEM_CONFORMER_ID>
000276DC00000008
> <PUBCHEM_MMFF94_ENERGY>
4.6567
> <PUBCHEM_FEATURE_SELFOVERLAP>
71.096
> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339928117385075126
12506688 2 18264487475990967338
12553582 1 18337689597193102358
14178342 30 18191572083143419130
14866123 147 18196940963608845891
16752209 62 18263349318326446719
20291156 8 18336547213223058586
20645477 70 17686608452846974743
21650355 55 18411980234922917224
23184049 29 18410574019854126396
23402539 116 18272926107902286621
23419403 2 17630578255102614041
23557571 272 18343581820478185608
23559900 14 18268141131872008616
23598291 2 18042144106242682268
314173 41 18262802998391774762
58807428 26 17909285589146927561
7364860 26 17834396000726211805
81228 2 18198924551067382045
9709674 26 18272373010540818142
> <PUBCHEM_SHAPE_MULTIPOLES>
338.83
7.59
3.31
0.94
6.85
0.89
0.06
-5.34
-0.01
-1.69
0.3
0.3
0.08
-0.05
> <PUBCHEM_SHAPE_SELFOVERLAP>
694.399
> <PUBCHEM_SHAPE_VOLUME>
198.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$