53481666
-OEChem-09042100483D
53 52 0 0 0 0 0 0 0999 V2000
-3.3186 -0.4555 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2754 1.5998 0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0092 -0.1901 -0.1011 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.6915 -0.8594 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1264 -0.5102 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 0.3510 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 0.3062 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5686 -0.4671 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1454 -1.2217 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0754 0.6110 -1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2565 0.7769 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6853 -0.5528 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5941 0.1862 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3010 0.3944 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9442 0.3173 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 -0.4495 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2106 -0.5382 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 0.3798 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4624 0.3221 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6782 -1.4281 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5673 -1.5754 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 -1.0951 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 -1.2297 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 0.9365 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8980 1.0697 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4613 1.0109 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3896 0.9084 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 -1.0684 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5263 -1.1716 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0992 -0.6954 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1102 -1.7777 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9850 -1.8920 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4646 1.5133 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1164 0.9091 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7383 -0.0321 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0747 0.2423 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6069 1.6503 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2991 1.1071 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6713 -1.2190 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7006 -1.1880 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6716 0.8740 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 0.7549 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 1.0314 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3153 1.0697 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9171 0.9690 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9647 0.9682 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 -1.0341 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9747 -1.1378 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2553 -1.1745 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1870 -1.2023 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5331 0.9778 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4639 0.9462 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3558 -0.3098 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
M CHG 1 3 1
M END
> <PUBCHEM_COMPOUND_CID>
53481666
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
47
40
4
33
28
17
27
19
23
25
36
48
10
35
21
37
12
30
7
32
16
44
5
43
24
2
20
13
18
9
34
42
15
22
8
46
6
31
11
29
45
26
39
38
14
41
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.5
11 0.5
13 0.28
16 0.06
18 0.66
2 -0.57
3 -1.01
4 0.5
9 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 19 hydrophobe
1 2 acceptor
1 3 cation
> <PUBCHEM_HEAVY_ATOM_COUNT>
19
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
033010C200000001
> <PUBCHEM_MMFF94_ENERGY>
24.8382
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18407477761283392211
11315181 36 18410015442399010825
11638347 137 14117805700709070484
12091667 2 8718827592473940491
13533116 47 17313654967149682747
13885169 127 17775289331013972937
14123256 10 18334013891541183874
14251764 18 18343019969798917874
14251764 46 17418094321862321702
155225 1 7997698597588290559
16120349 18 17894915166236655876
18006028 8 17917711305432145705
21095086 128 16200431369130245110
21150785 3 17894912928072942658
21362267 313 16878491334205877008
22224240 67 15267058151555516630
232437 2 18272370880099921406
23521765 1 18342176665955431250
23581129 1 18409449189051307562
246663 6 17561366188202782382
33684 2 18187082854387040818
4325135 7 18410856564504560262
59567204 34 17968371244396980333
59682541 35 17632856447574196282
636775 8 17313391180136005411
67123 10 18411982473322967180
8209 1 18334295371092378226
> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
35.57
1
0.78
42.64
0.04
-0.09
-2.23
-2.85
-1.11
0.01
-1.19
0.11
-0.07
> <PUBCHEM_SHAPE_SELFOVERLAP>
684.388
> <PUBCHEM_SHAPE_VOLUME>
240.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$