735755
-OEChem-09032120293D
31 31 0 0 0 0 0 0 0999 V2000
3.3749 -0.3400 -0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4031 2.2533 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6060 -2.4652 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2889 -0.9975 -0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9738 1.1555 0.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7148 0.3586 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0323 -0.1106 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5467 1.1968 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1445 -1.1835 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1731 1.4314 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2291 -0.9488 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1469 0.6033 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1083 -0.2982 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9463 -0.4887 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 2.7961 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 -3.0346 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5329 0.0720 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1942 2.4554 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8876 -1.8094 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4358 1.6035 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -1.3028 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8042 0.4220 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5055 -1.3454 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0191 -0.6653 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4277 2.0399 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0428 3.1805 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5541 3.6235 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 -3.0764 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6662 -2.4585 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2567 -4.0536 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2487 -0.8036 -0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 17 2 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
735755
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
4
1
7
5
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 -0.18
13 -0.14
14 0.28
15 0.28
16 0.28
17 0.71
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
3 -0.36
31 0.5
4 -0.65
5 -0.57
6 0.03
7 0.08
8 0.08
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 17 anion
6 6 7 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
000B3A0B00000002
> <PUBCHEM_MMFF94_ENERGY>
76.5263
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187090550593849977
11471102 20 18410293618287047389
12532896 13 18121777498404055874
12616999 72 17967258572039323086
12730499 353 18260557740282689163
13140716 1 18337383967520694906
13167823 11 18273494602843181263
13380536 305 18410294744074783588
13862211 1 18337673019110300982
14251717 144 18411699893769586727
14576447 43 18411414029822018663
14911166 2 18410586080254182198
15442244 35 18122907534464923849
15536298 74 18272370909890333893
16945 1 18409728431024715480
18186145 218 18408037425133359533
20559304 39 18337104554038719314
20645477 70 18272652359350104455
21267235 1 18342186574513756423
21452121 103 18201711899201876224
21501502 16 18046349630222204637
221490 88 18338525247684695419
2255824 54 18409731780941093796
22854114 111 18410291432438869957
2334 1 18049728708996363218
23402655 69 18337110056287483933
23558518 356 17976534245795257318
23559900 14 18059012778986190839
239999 70 18273218616106778639
257057 1 17830443991016706778
2748010 2 18120105124017318370
29717793 49 17703789215684502365
3060560 45 18202285771130459462
3071541 37 18186809054121496150
33824 294 18408600396387426963
42630746 31 18342733069851374152
474 4 18264487454558757545
4990 188 18202293497580991279
5104073 3 18411702102068586401
543358 83 18267309737872230369
58807428 26 18193532662515151992
633830 44 18341049713386151053
7364860 26 18413386518995066402
81228 2 16823607870584473562
81539 233 18260823855939267413
84936 182 18201999979579955393
9999458 23 18335423495259537204
> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
8.45
2.73
0.92
12.82
0.44
0
-0.57
-1.3
-3.19
1.18
-0.87
0.18
0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
661.449
> <PUBCHEM_SHAPE_VOLUME>
184.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$