446934
-OEChem-09232116233D
53 56 0 1 0 0 0 0 0999 V2000
-4.3055 -0.7293 -1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8583 0.0543 -0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 -0.4748 -0.2042 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7032 0.7616 0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1411 0.6332 -0.2309 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6256 -0.3939 0.2409 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8424 -0.6460 0.2712 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1986 0.9578 -0.2957 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5834 -1.8134 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 -1.8526 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 2.0776 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1392 1.7407 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2598 -0.4270 -0.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4163 2.1706 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4502 -1.5447 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5185 1.0820 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7030 1.1121 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7516 -0.5070 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 -0.7496 1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 -1.4042 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4861 -0.0476 -0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1180 -0.4277 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 0.7765 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 0.5908 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0764 0.9531 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5098 -2.0165 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0751 -2.6427 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0961 -1.8725 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 -2.7898 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 2.9305 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1456 2.1744 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 2.6061 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0285 2.0946 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0282 -1.0274 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 3.0910 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5118 2.2633 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 -1.5777 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1404 -2.5154 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1321 1.2596 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0367 1.5179 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0662 2.0513 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9182 1.1975 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 -1.4973 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7791 -0.3644 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1421 0.2295 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4890 -1.6648 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 -0.7841 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 0.0874 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 -1.5757 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4804 -2.1981 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4335 0.0148 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2963 -1.6975 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9150 0.0169 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 21 1 0 0 0 0
2 53 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 20 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 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
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
446934
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
13 0.28
2 -0.68
21 0.28
52 0.4
53 0.4
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
5 5 7 12 13 16 rings
6 3 4 5 7 9 10 rings
6 3 4 6 8 11 14 rings
6 6 8 15 17 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8
> <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>
0006D1D600000001
> <PUBCHEM_MMFF94_ENERGY>
74.4094
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.686
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749384892929572753
10967382 1 18410575067493759246
11132069 177 18411978096223927976
11471102 20 18410855482035593044
11578080 2 17488438859167164585
12011746 2 18408037407905855293
12236239 1 17821729425364255138
12553582 1 18334568032200514465
12788726 201 18196087746712341545
13140716 1 18124043578530365563
13221675 6 18335139816769379058
13224815 77 17894348895117843395
13296908 3 18187370951702272635
13583140 156 16950280736840960771
13862211 1 18411696582830024822
14790565 3 17907869396363842393
15099037 51 18410292493284989343
15196674 1 18410857641987398492
15309172 13 18343029895315572395
15375358 24 18410293618566635074
15536298 74 18343017822057001712
15788980 27 18412830179107076918
1601671 61 18410576163127398036
16752209 62 18337944610960730929
16945 1 18266465497377746289
17349148 13 18060134349365448063
18186145 218 17603866697830577651
19862831 5 18259704505820536982
200 152 18059856168639027407
20645477 70 18336541737023614277
20871999 31 18409728452140946911
21029758 11 18343018886955800513
21267235 1 18410866472482584422
21452121 103 18200582718372555696
221357 26 18411694388085958005
221490 88 18264496263377880562
23402539 116 18342736299935611484
23402655 69 18341894052242779052
23493267 7 17967817149752648979
23557571 272 18201445727546757044
23559900 14 18201148944747739648
2748010 2 18408882940742519877
2871803 45 18334858290759469526
296302 2 18410014312284450495
3004659 81 18261397685910331214
3286 77 16845564322852958491
335352 9 18410857629208245364
34934 24 18409445890996426650
350125 39 18339369672941634827
4214541 1 18411702075576231717
4340502 62 16298678195711398697
474 4 17386576885302786572
4921388 177 16298681567524314273
5104073 3 18409731750892134832
633830 44 17676769881014362644
69090 78 18341893004207591710
7364860 26 18271241754583046792
74978 22 18338795723218220235
9709674 26 18265614462667012579
9981440 41 17253716487238657744
> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.46
2.06
1.09
3.52
0.39
0.34
-0.24
-1.88
-0.12
-0.05
-0.56
-0.3
0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
890.661
> <PUBCHEM_SHAPE_VOLUME>
233.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$