5282756
-OEChem-10012102193D
54 53 0 0 0 0 0 0 0999 V2000
-2.5386 3.4218 -2.0402 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3487 3.9295 0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2378 -1.7418 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 -2.3362 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2988 -2.3559 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 -1.6855 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 -1.6976 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6487 -2.2564 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7047 -2.3407 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2283 -2.0927 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1032 -1.7328 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1920 1.9675 1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 1.9487 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 1.3129 1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2443 -0.6543 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1445 2.6710 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5635 -0.1253 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1480 -2.4103 1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5443 2.7486 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 3.4295 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5408 -1.8803 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 -0.6614 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 -2.2260 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 -3.4126 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3802 -3.4289 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9695 -2.2616 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 -0.6031 -1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9355 -1.8141 -2.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5964 -0.6265 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0101 -1.7891 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6407 -3.3216 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 -1.7603 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 -2.2430 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7615 -3.4152 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 -2.7074 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 -2.4704 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0607 -0.6678 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4276 -1.7937 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 3.0051 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 1.4607 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 2.4170 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3357 0.9153 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2428 1.8974 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9991 1.3626 2.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8741 0.0070 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5213 2.1691 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2871 3.6899 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 -0.7887 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8766 -2.3397 2.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2462 -3.4691 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1239 -1.9338 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 3.3060 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6976 1.7366 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4125 3.8636 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 54 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 18 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
15 45 1 0 0 0 0
16 19 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5282756
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
16
6
22
13
24
4
5
57
64
63
9
10
29
69
41
58
49
23
37
50
2
59
12
42
65
55
43
20
61
34
26
47
71
17
21
32
52
1
62
60
40
72
68
46
56
11
30
48
38
35
19
18
44
31
33
8
45
36
67
14
51
39
73
70
28
66
25
15
7
53
27
54
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.14
14 0.14
15 -0.29
17 -0.29
19 0.06
2 -0.57
20 0.66
45 0.15
48 0.15
54 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
3 1 2 20 anion
3 12 14 17 hydrophobe
3 13 16 19 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00509BC400000003
> <PUBCHEM_MMFF94_ENERGY>
0.2429
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504
> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18122908625450297181
10688039 33 18334580156697849702
108634 29 17912359823853316102
12422481 6 18343311362097656641
13075007 39 18117569650293864563
13402501 40 18270110219604998893
13561361 72 18337107874169862417
13965767 371 17771043176311442738
15420108 30 17557701662314202526
18785283 64 17904212769093374099
19319366 153 14598892249464066798
20621476 7 18270677683389752058
508706 21 18265608789173574269
5283268 108 18409731802299911762
5312544 6 16609403836707111479
> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
10.24
5.69
1.79
11.36
6.02
0.03
-9.23
-5.1
3.1
2.01
-0.59
0.54
4.14
> <PUBCHEM_SHAPE_SELFOVERLAP>
733.57
> <PUBCHEM_SHAPE_VOLUME>
252.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$