441301
-OEChem-03232312343D
53 56 0 1 0 0 0 0 0999 V2000
-4.1597 -0.7315 -1.7989 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 0.0240 -1.7746 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1902 -0.4716 -0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6549 0.7621 0.3443 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0675 0.6320 -0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6766 -0.3882 0.4003 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7883 -0.6497 0.2280 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2697 0.9641 -0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5234 -1.8123 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9835 -1.8537 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0081 2.0805 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0815 1.7366 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1786 -0.4325 -0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4633 2.1750 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5306 -1.5371 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4489 1.0756 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7652 1.1226 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7324 -0.5019 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9691 -0.7569 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0336 -1.3981 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5885 -0.0387 -0.3482 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2396 -0.4226 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7269 0.7745 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9421 0.5974 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1898 0.9622 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4980 -2.0170 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0090 -2.6396 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 -1.8730 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 -2.7921 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 2.9311 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0327 2.1806 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9307 2.6032 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0189 2.0888 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9604 -1.0468 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8972 3.0969 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5116 2.2659 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 -1.5730 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 -2.5079 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 1.2474 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9329 1.5163 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 2.0622 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 1.2019 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 -1.4930 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 -0.3576 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0980 0.2330 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5152 -1.6738 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0195 -0.7903 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5409 0.0781 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2312 -1.5639 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5567 -2.1927 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6289 0.0478 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6719 -0.0372 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9750 0.8834 -2.0279 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>
441301
> <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>
7
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0006BBD500000001
> <PUBCHEM_MMFF94_ENERGY>
75.3144
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.685
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822007640334077459
10498660 4 18335696126751034869
10967382 1 18410854334978651106
11132069 177 18412257372161565384
11471102 20 18410852179205729308
12011746 2 18408601448812624789
12236239 1 17822008697101870818
12553582 1 18412270540467932840
12670546 56 13830128343612701542
12788726 201 18196088837565430425
13140716 1 17905892835138499393
13221675 6 18334857233764972122
13224815 77 17821445776643411018
13296908 3 18259706722129254467
13583140 156 16950276342989157729
14790565 3 18122915217882562553
15099037 51 18410853231472710461
15163728 17 16083311296340441895
15196674 1 18410854356326912945
15209294 21 11891324314826425559
15309172 13 18343027691939353299
15375358 24 18410290328621608546
15536298 74 18271803562053912384
15788980 27 18413110541703186094
15848702 151 17560530525005830742
16752209 62 18338226085837227825
16945 1 18266179611353493777
17349148 13 17917991685160352383
17804303 29 18412547630209453933
18186145 218 17748821904268704603
19862831 5 18334293171256830344
200 152 17988921184742315405
20645477 70 18337383962883037373
20871999 31 18409451383895653486
21029758 11 18343298167341392513
21267235 1 18411427206201271410
221357 26 18412257338034098005
221490 88 18264775539304974962
23402539 116 18342732988531650438
23493267 7 17967817145468263675
23559900 14 18201430411250540776
2748010 2 18408597080567296265
3004659 81 18188774942790172798
3286 77 16630517449325564226
335352 9 18339079263783972300
34934 24 18409724088934118104
4340502 62 16153717483410112889
474 4 17168154489555687308
4921388 177 16226341394739997401
4990 188 18060140925187082268
5104073 3 18410573980893427592
633830 44 17531249486992403894
7364860 26 18199463436540778576
74978 22 18339356474069251779
7832392 63 18339921614477014992
9709674 26 18267581488889930547
9981440 41 17325208923746852168
> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
8.97
2.06
1.22
1.09
0.39
0.17
-0.28
-2.47
-0.05
0.05
-0.09
-0.29
-0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
891.128
> <PUBCHEM_SHAPE_VOLUME>
233.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$