53481497
-OEChem-03252319083D
55 58 0 1 0 0 0 0 0999 V2000
-3.6951 -1.1023 -2.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4782 1.1124 -0.8028 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0849 0.7776 1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9110 -0.0207 -0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 0.6773 -0.1495 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2159 -0.6682 0.1122 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0382 0.5353 -0.6065 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8042 -0.3931 0.3077 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3066 -0.5316 -0.1635 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4792 -0.2328 0.8962 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3405 -1.5831 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0902 -1.7480 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7246 1.4705 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6334 1.9095 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0308 0.9530 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 0.8569 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 -1.4038 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 1.7826 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1108 -1.2217 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 -1.3801 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6164 0.2046 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6183 -1.0904 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0944 1.2703 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0087 0.3585 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9261 -0.5329 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0318 1.2162 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0708 0.0869 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 0.0820 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8422 -1.0459 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 -1.1900 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 -2.5728 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6333 -2.3669 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 -2.3086 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 2.5453 0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9099 1.3282 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 2.4194 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0448 2.5458 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7808 1.7503 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8452 0.6242 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 -2.2834 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6563 -1.7483 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 -0.7670 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 2.7833 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0115 1.3981 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 -2.2868 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8284 -0.7773 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6733 -1.1273 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3677 -2.4530 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0955 -1.4962 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0089 -1.6464 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4683 2.2663 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2671 -0.4058 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7720 -1.5924 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7720 -1.6417 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7256 -0.5281 -0.5200 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 21 2 0 0 0 0
3 24 2 0 0 0 0
4 25 1 0 0 0 0
4 55 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53481497
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
4
22
26
16
12
17
28
21
33
10
23
29
3
34
18
31
35
15
14
19
8
30
32
11
7
5
24
20
25
2
6
13
9
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.06
16 -0.28
18 0.14
2 -0.57
20 0.28
21 0.45
22 0.06
23 -0.14
24 0.49
25 0.34
3 -0.57
4 -0.68
51 0.15
54 0.4
55 0.4
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
5 5 6 10 13 15 rings
6 5 6 7 8 11 12 rings
6 7 8 9 14 16 18 rings
6 9 16 19 22 23 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
20
> <PUBCHEM_CONFORMER_ID>
0330101900000001
> <PUBCHEM_MMFF94_ENERGY>
73.8535
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.955
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334844039583305859
11089746 13 16702299048791425081
11405975 8 17274816999663311466
11552529 35 16844714473859238559
11796584 16 15410895167405495318
12011746 2 18260823809053206303
12166972 35 15936415546183843990
12236239 1 18201441397570726707
12403259 415 18410001140095020648
12553582 1 18114168753053881301
12596602 18 16081085961551069256
12633257 1 17917705807704876843
12788726 201 17676764275861268585
128620 24 15213018245444589209
13140716 1 18042692874103204937
13224815 77 18114174229205404695
13583140 156 15285627811610273855
13590594 115 16702306732984005120
13631057 29 15647628880940016993
14787075 74 17168146779609291089
14790565 3 18260557756930178540
14955137 171 18187938303897374109
15209289 33 18408882962280523675
15788980 27 13901906734827643506
1601671 61 18410858750247385424
16945 1 18187350065049439155
17349148 13 17240480299726681954
1813 80 16226056565699958751
18186145 218 17845923113296655866
19141452 34 18131069346542759479
19489759 90 13398632740459590819
19784866 170 18261112950493883915
19862831 5 9655576327324417513
20511986 3 13038894492167212272
21033648 29 17988631970472350265
21267235 1 18041287624711387971
21503847 285 17704349996072894784
21709351 56 17561074843512486572
23402539 116 18334573547270494166
23557571 272 18334297526659870756
23559900 14 18115861889565741842
2838139 119 14476963355327631209
3009799 131 10447927244066288667
34934 24 18187639142819877245
350125 39 18334297561056713952
3545911 37 17632578244993170091
4325135 7 16226053292275450420
4340502 62 14851891378259152760
5104073 3 17988066902804607410
542803 24 18410293614134303482
59755656 215 18272939289057002862
59755656 520 16917344823619315285
633830 44 18270109231767704568
> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
12.28
1.81
1.43
6.33
0.12
-0.15
0.35
1.03
-0.73
-0.16
-0.43
-0.08
0.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.684
> <PUBCHEM_SHAPE_VOLUME>
267.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$