83833
-OEChem-10081921013D
33 34 0 1 0 0 0 0 0999 V2000
2.3549 -1.9879 0.5984 S 0 0 1 0 0 0 0 0 0 0 0 0
2.5313 -1.1440 1.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9036 2.7460 0.9737 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1649 0.7703 -0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3581 -0.0157 1.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 1.2082 -0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6989 1.0122 -0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6106 0.0811 -0.9735 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0369 -1.2311 -0.4304 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1324 -0.0750 -1.1577 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5852 -1.4337 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2710 -1.1158 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 -0.5245 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7165 1.7709 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7693 -0.4355 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8867 0.1067 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1841 0.2677 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1206 0.3635 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9046 -1.9268 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 0.0678 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5660 -2.1755 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5803 -1.4244 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5729 -2.1133 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 -0.5167 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5927 1.5965 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 1.2198 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1451 0.4811 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 -1.1332 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 -1.4303 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 0.2025 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0591 -0.5782 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6010 1.0884 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0109 0.8748 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
3 14 2 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 17 2 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
83833
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
33
8
46
7
31
20
50
5
42
17
48
13
38
36
14
49
18
24
11
35
9
25
21
28
44
32
34
40
4
29
3
47
41
16
12
22
23
10
30
6
39
2
37
19
27
15
43
26
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.11
10 0.3
11 0.19
14 0.69
16 0.06
17 0.66
2 -0.5
25 0.37
26 0.37
3 -0.57
33 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.73
8 0.3
9 0.19
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 4 5 17 anion
4 12 13 15 16 hydrophobe
5 1 8 9 10 11 rings
5 6 7 8 10 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <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>
3
> <PUBCHEM_CONFORMER_ID>
0001477900000001
> <PUBCHEM_MMFF94_ENERGY>
26.4832
> <PUBCHEM_FEATURE_SELFOVERLAP>
51.359
> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18412541016054569031
11471102 20 18412548703914166542
12616999 72 16226056573799516518
13533116 47 17895472515162313547
13955234 65 18412266099298448682
14178342 30 17678454392573146674
14252887 29 14706929527253443478
14863182 85 8070028874445833848
15061688 2 17843113964578710752
16945 1 17986692535382721414
17834072 33 18272929449677168639
18186145 218 18334572451827266279
20645477 70 18342744000601360071
21033648 29 17821719525675816933
212847 35 18261114058199762062
21452121 103 18343576369800787648
21503847 285 18343867709921543221
22289505 5 18336544915462950501
22892500 29 18411983580886563708
23402655 69 18060143179675667156
23559900 14 17918279744327618622
3060560 45 18130794442829251238
4047638 21 18342181076348949622
474 4 18266741461874798189
495365 180 18335133206809773707
5104073 3 18333453140948707035
522135 26 18335984190107493799
5374978 207 18187361000589958745
5895379 119 17130723668549801736
633830 44 18273494581141686503
9999458 23 17240491333824992814
> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
11.02
1.98
1.16
21.96
0.81
-0.24
2.42
0.09
-2.98
-0.62
-0.4
-0.1
0.36
> <PUBCHEM_SHAPE_SELFOVERLAP>
639.023
> <PUBCHEM_SHAPE_VOLUME>
190
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$