22239693
-OEChem-03262311453D
58 60 0 1 0 0 0 0 0999 V2000
-3.0247 -0.7169 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3035 -0.3633 -0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 1.4445 0.7971 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1714 0.4324 -0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4066 -1.7600 -0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4869 -1.3487 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 -1.0845 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 1.2187 1.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5389 1.3855 1.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7455 0.1419 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 1.1406 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -1.5881 -1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 0.6174 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7570 1.5834 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7693 0.5996 -0.5296 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0389 2.8852 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9190 -0.4195 -1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1013 0.5253 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0693 -1.7780 2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8186 -2.1376 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 0.8320 -2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5536 1.9003 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3398 -1.0625 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5050 -2.4477 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6380 0.7345 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2192 -2.8367 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3769 -1.2932 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6647 -1.6588 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 0.3506 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 2.0453 2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5698 2.1473 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 0.4179 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9961 0.9002 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 2.1518 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0986 -1.5054 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4544 -2.5123 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6598 1.4595 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7749 2.6121 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5638 0.9008 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7037 3.1601 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 3.6248 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 2.9991 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5390 0.1541 -2.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 -0.7999 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 -2.8678 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 -1.3368 2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0380 -1.5470 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6419 -3.2193 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3211 -1.9436 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 -1.8875 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 0.9788 -3.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4462 0.8617 -3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4160 1.8174 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8819 2.5217 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7559 2.4224 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0322 -3.1539 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5689 -2.6923 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 -2.5305 1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 23 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 18 2 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 21 2 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
22239693
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
45
23
35
31
21
49
40
6
46
44
14
24
43
7
37
15
9
5
42
30
38
51
8
32
48
4
16
29
34
11
26
18
50
36
17
47
12
39
10
25
33
27
41
3
22
1
13
19
28
20
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.28
11 0.14
13 -0.28
15 0.42
17 0.14
18 -0.28
2 -0.57
21 -0.3
22 0.14
23 0.66
24 0.06
4 0.14
51 0.15
52 0.15
6 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
3 6 19 20 hydrophobe
6 3 4 9 13 14 15 rings
6 5 6 10 12 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
015359CD00000002
> <PUBCHEM_MMFF94_ENERGY>
93.1526
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18131071567288719059
10863032 1 18114194063770462130
11067466 332 18342171194008899032
11140007 195 12822754720734365172
11578080 2 18042388188733480117
12553582 1 17560793346918683645
12633257 1 18131636681974554467
12788726 201 18201166472952178785
13009979 54 17984707719157583882
13140716 1 18129378207180077329
13224815 77 18273214170862969785
13464513 79 18200034087027299670
13544653 18 18410575119745848115
14223421 5 18059855026220171625
14787075 74 18123479533476360765
15664445 248 18114749359707852637
15848702 105 18264783219244557356
16945 1 18121757672418442084
17492 54 18119831332890711732
20600515 1 17907005180687698698
20691752 17 17603874381368879769
21033648 29 15338839720930427555
23557571 272 17458611311801998509
23559900 14 18270404858619613767
2748010 2 16842751622048989580
2818148 4 17200265588805056862
3027735 51 14945008622815668339
3286 77 18412256212219806034
3323516 105 18202008771340430293
3797600 57 18341055202359552022
6669772 16 18054219102211845792
70251023 43 17313665923627234338
> <PUBCHEM_SHAPE_MULTIPOLES>
482.17
7.57
2.63
2.03
7.29
0.05
-0.37
3.62
-0.34
-0.21
0.6
-1.05
-0.21
-0.2
> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.459
> <PUBCHEM_SHAPE_VOLUME>
271.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$