440368
-OEChem-09042100123D
56 59 0 1 0 0 0 0 0999 V2000
-3.4437 -0.0590 -1.7916 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8941 -0.1117 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1862 -0.2370 -1.1986 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1472 -0.2406 0.2916 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2923 0.9603 -0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1293 0.9496 0.3988 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8463 -0.3637 -0.0442 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5079 0.1289 -0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4593 -1.5180 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1844 2.1673 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3357 -0.4514 0.4684 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0046 -1.6231 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6215 1.6546 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9323 2.1699 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 -0.3244 1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 0.8551 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3522 2.1400 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 -0.6296 0.1297 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0296 -1.6472 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 -0.6718 1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5464 -1.6238 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2942 0.9109 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6259 -2.1193 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0868 -0.3159 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1672 0.9115 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0761 0.9930 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9002 -0.3182 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4508 -1.5389 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9791 -2.4219 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9537 3.0047 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0680 2.5234 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0039 -1.8224 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4416 -2.5039 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2203 1.8811 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0800 2.1753 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 3.0940 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9622 2.2042 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 0.5348 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8542 -1.2238 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3428 -0.3728 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 2.2509 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8947 3.0131 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8908 -0.4766 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 -1.6388 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6689 -2.6017 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 0.0651 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0430 -1.6644 2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4389 -0.5958 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9513 0.6709 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9610 -2.4344 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8857 -1.7654 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 1.8550 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9773 -2.6260 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6151 -2.5842 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 -2.3364 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 -0.2402 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 49 1 0 0 0 0
2 18 1 0 0 0 0
2 56 1 0 0 0 0
3 24 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
440368
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.14
16 -0.28
17 0.14
18 0.28
2 -0.68
21 0.06
22 -0.14
24 0.49
3 -0.57
49 0.4
52 0.15
56 0.4
8 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
5 4 5 8 10 13 rings
6 11 16 19 21 22 24 rings
6 4 5 6 7 9 12 rings
6 6 7 11 14 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
24
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7
> <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>
5
> <PUBCHEM_CONFORMER_ID>
0006B83000000001
> <PUBCHEM_MMFF94_ENERGY>
85.0385
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.774
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749108910889161640
10498660 4 17676478419832832132
11089746 13 13190341304854151022
12011746 2 18334858320249292685
12403259 226 18412820309151496105
12403259 415 18343012290049655249
12553582 1 18341037579871281444
12788726 201 18334854961859752377
12916754 54 18343302604369312649
13224815 77 18187361021569014129
13288520 33 18272655640457347877
13533116 47 17917429890405681144
13583140 156 16588030125205033425
13862211 1 18411419484604349762
14790565 3 17403746540475093657
15196674 1 18410855438759067216
15536298 74 18342734152367827192
16752209 62 18338790126733493408
16945 1 18412535535396672473
17349148 13 17703792534929168287
18186145 218 18113890546726338609
18681886 176 18341327885828429344
19591789 44 18410572877081842626
19862831 5 18334295357790848928
200 152 18060137634857108928
20028762 73 18059568139717297583
20645477 70 18336825389902275648
20871999 31 18408606933380242960
21033648 29 18040985259235770013
21267235 1 18412271648400813471
221357 26 18412261726936818917
221490 88 18337956799840358298
22393880 68 18334005077798930685
23402539 116 18341895147976319772
23522609 53 18126036885843823433
23557571 272 17917715665003253441
23559900 14 18340481270069480497
26918003 58 11887953254634668166
2838139 119 15648200632405054190
2871803 45 18260265256925016448
296302 2 13334739037569611624
3004659 81 18188494571762540462
335352 9 18411699881728814405
350125 39 18411421679158811617
4214541 1 18411982433919519581
4280585 95 17477210427745409166
465052 167 18202006563711682639
474 4 17168437059870442676
5104073 3 18341610395364738465
542803 24 17967251983611881245
59755656 215 18409449176604502695
7495541 125 17704069625087206698
9709674 26 18263362645615312675
> <PUBCHEM_SHAPE_MULTIPOLES>
476.3
11.42
2.18
1.15
1.51
0.46
0.34
-2.84
-3.4
-0.22
0.02
0.09
-0.17
0.08
> <PUBCHEM_SHAPE_SELFOVERLAP>
1019.847
> <PUBCHEM_SHAPE_VOLUME>
261.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$