3035453
-OEChem-09032120103D
30 30 0 1 0 0 0 0 0999 V2000
3.3640 -0.7422 -0.0987 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 1.7341 -0.8941 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 0.6324 -0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 1.4950 1.8695 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 -0.3450 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 -1.0230 1.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0569 -1.7475 -1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 -1.5874 0.7515 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0514 0.7870 0.0406 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5675 0.7473 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 -0.5918 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 1.1434 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9931 0.3145 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6341 1.1066 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 0.6738 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 0.2778 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8473 -2.8749 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3305 1.1451 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 -0.9231 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7862 -0.4822 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1924 1.4817 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6075 0.0136 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8349 -0.0562 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4008 -1.2745 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5507 1.7490 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 -3.2551 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9322 -2.8154 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 -3.6047 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3496 1.4296 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1624 0.1246 -1.1115 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 9 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 29 1 0 0 0 0
5 30 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
13 16 2 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 23 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3035453
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
35
42
53
44
45
48
41
20
40
37
21
39
34
46
8
17
54
43
50
25
27
1
30
36
52
51
26
14
38
16
10
28
13
29
47
18
9
19
4
12
22
23
33
11
31
15
49
2
5
32
3
6
24
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.67
10 -0.14
11 0.27
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 0.27
2 -0.68
21 0.15
22 0.15
23 0.15
24 0.36
25 0.4
29 0.45
3 -0.27
30 0.5
4 -0.53
5 -0.68
6 -0.65
7 -0.65
8 -0.9
9 0.42
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
4 1 5 6 7 anion
6 10 12 13 14 15 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
3
> <PUBCHEM_CONFORMER_ID>
002E513D00000007
> <PUBCHEM_MMFF94_ENERGY>
34.0332
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.805
> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 17561368408859103969
11543360 7 18041008374696821324
11769659 78 18259984898560505955
11796584 16 18408042918518110063
12006461 19 18408888468423478055
12202030 40 18337383950393482057
124424 183 18130782326805571477
12500047 106 18262228920600037437
12633257 1 17416422041828227971
12644460 14 17417248887177350624
13705890 14 18333453161901381308
13760787 19 18187368696649217812
14115302 16 18336553724630849789
14252887 29 16917076538255042374
14289901 80 18188494691198776433
15209294 21 13470415447947879463
15375462 189 17847057788043217110
15653759 3 18343863338093378209
16945 1 18194130620114194541
17834072 32 10087106019665436739
17834074 16 18409168813750047415
200 152 17385730153990839100
22485316 2 18040433252921861060
23402539 116 15647052642911656142
23503958 8 18260829319459525347
23559900 14 18337103570517822453
26918003 58 18341890736960497622
568465 68 17632023026075950415
81228 2 17272029561546365441
> <PUBCHEM_SHAPE_MULTIPOLES>
313.5
7.89
2.06
1.34
1.69
1.32
-0.14
4.41
0.03
-2.01
-0.4
0.43
-0.25
1
> <PUBCHEM_SHAPE_SELFOVERLAP>
631.314
> <PUBCHEM_SHAPE_VOLUME>
185.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$