5280343
-OEChem-09032121083D
32 34 0 0 0 0 0 0 0999 V2000
-0.3256 -0.8658 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 2.6650 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4111 1.7247 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 2.8247 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 -3.0185 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7260 -0.5543 2.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9621 -0.7455 -0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3363 0.4858 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6894 -0.7456 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4417 0.2883 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 0.0180 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0582 1.5360 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5283 1.7149 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 0.5474 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 -1.9257 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8256 -1.8685 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6365 -0.1435 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4724 -0.6343 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5093 -0.0766 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0054 -0.3998 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8783 -0.3325 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6263 -0.4943 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9319 -2.8883 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1602 -0.0715 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5576 -0.5880 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9395 0.0465 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3560 -0.4053 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 2.4118 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7963 2.4741 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 -2.7937 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6637 -0.3751 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2712 -1.1700 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 14 1 0 0 0 0
3 29 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 20 1 0 0 0 0
6 31 1 0 0 0 0
7 22 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
16 18 2 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5280343
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.05
11 0.03
12 0.09
13 0.47
14 0.08
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 -0.15
22 0.08
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.53
8 0.09
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 10 12 13 rings
6 11 17 19 20 21 22 rings
6 8 9 14 15 16 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>
435
> <PUBCHEM_CONFORMER_ID>
0050925700000002
> <PUBCHEM_MMFF94_ENERGY>
67.9013
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.781
> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18187366532376097179
10319926 262 18198887155530876618
10411042 1 18267306624464364199
10616163 171 18411422791027885687
11045977 3 17988636389587437640
11046707 91 18409731781088721831
11132069 177 18342179934140791333
11370993 144 16773248296511877579
11552529 35 14260485002790182821
12107183 9 17540809500193799274
12236239 1 17821733810620706086
12363563 72 18339368581624426103
12553582 1 18408889555155666595
13140716 1 18340771541661452937
13288520 33 18411422821308590263
13675066 3 17775002409702089546
14386348 63 17846783983788497886
15042514 8 18410580587265310395
15099037 37 18343299271068437565
15196674 1 18411421755945834109
16752209 62 18334289868595986291
16945 1 18411422778686062261
17349148 13 17748826302436736570
17804303 29 18413671322582201833
1813 80 17458069226905034038
18186145 218 12612750207294412564
18222031 100 18270959167125326031
18681886 176 18336270124256880678
19141452 34 17775287205258622471
200 152 16660645137605500828
20028762 73 17986393510885979071
21033648 29 17131540674461138658
21065201 7 18342460283973285510
21267235 1 18337399322303363739
21728266 224 18261944198090091298
2297311 6 18342468031962295414
23366157 5 17970912403723827780
23402539 116 18410573976646049422
23557571 272 18129948871279935700
23559900 14 18200040530026961414
25147074 1 18264788703960466501
2838139 119 14691740792871930569
3004659 81 18186521037688015310
312423 11 18190191263647082733
335352 9 18410856577895734581
474 4 17096946861146042884
5104073 3 18340771541286848633
573450 72 18260825981905919954
59755656 215 18268151959405414926
602551 16 18413105061377832954
67856867 119 18188777270541336308
7495541 125 18131914871464346032
77492 1 17676776383674054532
7970288 3 18338799051639604983
9709674 26 18121220046008890539
> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
10.99
2.34
1.06
6.01
0.56
0.11
-4.89
0.67
-3.56
0.02
1.76
-0.17
-0.17
> <PUBCHEM_SHAPE_SELFOVERLAP>
923.873
> <PUBCHEM_SHAPE_VOLUME>
216
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$