5319565
-OEChem-03242323113D
31 34 0 0 0 0 0 0 0999 V2000
0.5495 1.2173 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1091 -1.8834 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3652 0.8480 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2998 -3.3220 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9243 1.0337 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1451 -1.0073 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 0.2531 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 -0.8246 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7973 0.5606 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 0.5589 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6476 -0.5564 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7160 -2.1694 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6820 -1.6610 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 1.1668 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3441 1.8399 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1103 0.3132 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 -1.0750 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0313 -0.4182 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 1.9888 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 0.8668 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4618 2.2701 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 -2.7420 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 2.2474 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 2.7235 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8321 -1.7183 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 -1.2911 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1567 2.9908 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1245 1.9856 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 2.7039 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0335 2.7039 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5275 2.5215 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 12 2 0 0 0 0
5 20 1 0 0 0 0
5 28 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
11 18 1 0 0 0 0
13 17 2 0 0 0 0
13 22 1 0 0 0 0
14 16 2 0 0 0 0
14 23 1 0 0 0 0
15 19 2 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5319565
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.28
10 0.14
11 0.08
12 0.81
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.23
20 0.08
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.36
4 -0.57
5 -0.53
6 -0.09
7 0.09
9 0.05
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 1 6 7 8 10 rings
6 2 6 7 9 11 12 rings
6 8 10 13 14 16 17 rings
6 9 11 15 18 19 20 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
21
> <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>
4
> <PUBCHEM_CONFORMER_ID>
00512B8D00000001
> <PUBCHEM_MMFF94_ENERGY>
66.8846
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.826
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269538603298969184
10411042 1 17401769021953000482
10493431 412 18409167731259649868
10616163 171 18267025136249252414
10967382 1 18338797810255697991
11578080 2 16771531031048010634
11595378 159 17313368012196264680
12107183 9 17618221706720727944
12236239 1 17894628175645964008
12390115 104 18271262563414739832
12403259 415 18188490155834482109
12403814 3 17603860130693811116
12500047 106 18341046419314909794
12592029 89 18264209114929233531
12788726 201 18045772657243702555
13140716 1 18264774263689320530
138480 1 17690279305128001646
14787075 74 18272645749453561673
14790565 3 18339929212195677081
15042514 8 18192717971438550427
15196674 1 18410855455870390599
15536298 74 18341613677073108150
16945 1 18266458904508033798
19591789 44 18265895748396234334
200 152 18060413595823824629
204376 136 18410857637919342955
20510252 161 18343586217860136649
20645477 56 18409448115457397448
20645477 70 18129664089099253686
21236236 1 18340768243158308759
21267235 1 18338806606380654539
21304253 335 18261679254933074724
21859007 373 17461699737344097012
23227448 37 18339924947498419500
23402539 116 18342731944680602301
23402655 69 18273211993235397108
23558518 356 17682679876177966384
23559900 14 18272089349795116054
245318 6 16882461915196417204
293599 30 18410294717793218380
3004659 81 18336550422370626830
335352 9 18410856534798680382
34797466 226 17703798036951534468
34934 24 18410007771545260770
350125 39 18337953522822632769
3545911 37 18410857659499875820
4214541 1 18410573980972749248
474 4 17676774270571484372
474229 33 18410575085238202291
495365 180 17346302818101747418
5104073 3 18335703823216249170
6138700 20 18050572846454772334
633830 44 18199748046563650975
69090 78 18411416206832178903
7364860 26 18124877850559255807
7808743 9 18337950220583788440
9709674 26 18413113865770964246
> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
10.85
2.58
0.59
1.56
1.06
0
-6.75
-0.01
0.35
0
0.01
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
919.417
> <PUBCHEM_SHAPE_VOLUME>
210.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$