5281531
-OEChem-03242312443D
40 42 0 1 0 0 0 0 0999 V2000
-3.4115 2.0264 0.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2337 -0.1368 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3054 0.5926 0.0952 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1926 1.3559 0.7264 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2564 -0.7277 -0.1623 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4526 0.4355 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0101 0.5042 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2217 1.7309 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5161 -0.7936 2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1730 -0.8285 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6897 -2.1066 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -1.1384 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 -1.2471 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 -0.2649 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2717 1.1576 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 -0.5595 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3210 0.6685 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3458 2.0234 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8948 0.3677 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -0.3832 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3359 1.4006 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 2.6372 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1971 1.8542 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9065 -1.8046 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2579 -0.2382 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6079 -0.8681 2.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4733 0.0802 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 -1.6203 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7764 -2.1889 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4006 -2.8992 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2477 -2.3332 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1255 -0.3860 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 -2.0941 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8236 -2.2414 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0260 1.4243 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2866 1.3350 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9738 0.0145 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9489 -1.6188 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6175 -0.2939 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3009 2.9347 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5281531
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
27
17
42
4
25
30
35
21
29
11
18
31
28
20
34
12
40
24
36
1
45
3
22
41
44
6
8
26
33
9
43
7
38
15
13
16
32
2
19
39
14
23
37
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
12 0.14
13 -0.29
14 -0.28
15 0.42
16 0.14
17 0.1
18 0.1
2 -0.19
3 -0.19
34 0.15
4 -0.19
40 0.4
5 0.09
7 0.09
8 0.09
9 0.09
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 16 hydrophobe
7 2 3 4 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
005096FB0000000A
> <PUBCHEM_MMFF94_ENERGY>
62.2095
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 16660653950577719050
10366900 7 18262807384006980491
10498660 4 18343299280244220381
10646746 165 18343300400819227928
10980938 120 18334576836798802351
11086676 242 17823403934128335672
11471102 22 15719662221361024406
11715629 250 18272366499211797253
12251169 10 17894906377757504663
12654215 9 18060419092933421252
13533116 47 17458335330789962883
14144814 61 18408884036164668325
14252887 29 14056714643076075418
15375358 24 11747210312108691495
15442244 35 18268430118503478463
15775835 57 18333733524391872029
16945 1 18270665571930124174
17802600 8 18410851092684719397
1813 80 17387123166704689146
18186145 218 17275107223752238999
201361 129 17748826336791069964
20233049 118 18411138056476757404
20559304 39 18409728456520310163
20645477 70 15647314364906946355
22854114 111 18412263956325369871
22892500 29 15697999660708881384
230 275 17989483030604402514
23048698 100 17313099770018359643
23402539 116 13901916600425577210
23402655 69 12607415407089121891
23419403 2 17124770801523983962
23557571 272 17274255188261494847
3060560 45 18272092729290702846
5374978 207 18334857230134792515
7364860 26 18200878383203897798
81228 2 17054692727547675983
> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
7.38
1.84
1.33
8.96
0.2
-0.33
1.1
-1.02
0.19
0.07
-1.16
-0.17
-0.38
> <PUBCHEM_SHAPE_SELFOVERLAP>
683.972
> <PUBCHEM_SHAPE_VOLUME>
189.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$