5280666
-OEChem-09042103043D
34 36 0 0 0 0 0 0 0999 V2000
-0.4465 0.5696 -0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7383 -1.5556 0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3563 1.9082 0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4654 -2.8610 0.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4695 3.0770 -0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8166 -0.2837 -0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 -0.5501 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 -0.6288 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 0.5859 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6839 -0.5350 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8689 -1.8250 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 -1.7895 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9597 -0.4748 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 1.8071 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3422 0.6536 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4212 -1.6345 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8440 1.8866 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5954 0.7481 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7290 0.7422 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8080 -1.5459 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4619 -0.3575 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 2.0631 1.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1243 -2.7223 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8704 2.6953 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 1.5203 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9474 -2.5702 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6795 0.8088 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3666 -2.4085 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1901 -2.3440 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4293 2.9501 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1530 -1.1383 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5047 1.2834 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9274 2.0331 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2727 3.0370 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 14 2 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 23 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 20 2 0 0 0 0
16 26 1 0 0 0 0
17 18 2 0 0 0 0
18 27 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5280666
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
4
3
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.03
11 0.47
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.36
30 0.45
31 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.09
8 0.05
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 1 7 8 9 11 12 rings
6 10 15 16 19 20 21 rings
6 7 9 13 14 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
22
> <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>
69
> <PUBCHEM_CONFORMER_ID>
0050939A00000001
> <PUBCHEM_MMFF94_ENERGY>
77.202
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18335971026808029738
10411042 1 17903083562246810779
10498660 4 18262513693900803653
10608611 8 18412263947803864174
10646746 165 18407760335312794774
11112241 14 16484700333351614328
11405975 8 18410572869045718330
11595378 159 17095796634011535660
12107183 9 17827348878753958618
12173636 292 18335137566607624759
12236239 1 16950566592858620358
12390115 104 18268444447015706817
12403259 415 18342459248754343880
12507560 40 18413107290507784620
12788726 201 16665173119899985194
13081056 2 18341896311638117696
13140716 1 17900273188987354339
13402501 40 18412823590411486680
13544592 145 18267596710370429918
14790565 3 17980486655290642841
15042514 8 18189627218915546195
15196674 1 18410013217057240559
15375358 24 18413388730803191966
15961568 22 17969504986571259532
17844677 252 18411708694152613192
19433438 28 18409732876052181378
200 152 17418095399197798302
20510252 161 18412267225074946913
20645477 56 18335987488837224543
20645477 70 17489596653822296086
21033648 29 18410569578599915056
21065198 57 18410294713946923382
21065201 7 18187085048725218402
21267235 1 18335714856982359695
21279426 13 18194688064098949222
21421861 104 17459742611205386626
21859007 373 17389642121557013020
23227448 37 18340484568540774669
23402539 116 18410289190202048319
23557571 272 18410303522713558846
23559900 14 18198622129841442222
245318 6 16448707915075315564
3004659 81 18188781518649230638
335352 9 18192994820761480590
3545911 37 18411705382959291622
4214541 1 18409451366647102036
495365 180 17774991385185763634
5104073 3 18409168779321517147
5283173 99 18410573963703319905
633830 44 18198334062110628869
77779 3 18411140212191332198
9709674 26 18412551998038557790
9981440 41 18260545619774502907
9995097 60 18343301483599074154
> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
11.88
2.72
0.86
5.18
0.46
0.18
4.44
0.27
-1.58
0.3
0.66
0.19
2.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
928.588
> <PUBCHEM_SHAPE_VOLUME>
222.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$