78016
-OEChem-09042100453D
21 21 0 0 0 0 0 0 0999 V2000
2.8105 -0.1858 0.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 2.2630 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3283 -2.5211 0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 1.3213 -0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5346 -0.9327 -0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 -0.1303 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 -0.0156 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8032 1.1049 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 -1.3082 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5878 1.1624 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6831 -1.2509 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7810 0.0437 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5509 0.4491 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0652 2.1387 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 -2.1770 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 1.4595 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9966 0.4782 -1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4672 -0.1268 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9038 3.0177 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 -2.3731 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2299 1.3502 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 12 1 0 0 0 0
4 21 1 0 0 0 0
5 12 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
78016
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.63
13 0.28
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.45
21 0.5
3 -0.53
4 -0.65
5 -0.57
6 0.08
7 0.09
8 0.08
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 12 anion
6 6 7 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <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>
5
> <PUBCHEM_CONFORMER_ID>
000130C000000001
> <PUBCHEM_MMFF94_ENERGY>
45.2297
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409446968701136341
11471102 20 18410286978620918725
12032990 46 18413114943844373278
12932764 1 17703778220161853715
13380535 76 18334575758693803114
13380536 305 18338800138418285176
14325111 11 18410572915820885841
14911166 2 18411986887969177012
14993402 34 18408889563692684932
15775835 57 18408890611622584981
16945 1 18411693296620685763
17990270 104 18337950095702643651
18186145 218 18272374195424342280
19021347 11 18409446977227799474
20201158 50 18408038498785428147
20588541 1 18334861605931065378
20645476 183 17823433754371303598
20645477 70 18266733594159376439
21040471 1 18050282866856493008
21501502 16 18264766563145092461
23235685 24 18408317796013097164
2334 1 17906731753920330067
23402539 116 18343578534812159260
23402655 69 18268414751917829829
23463225 33 18263075540110738570
23552423 10 18118405033805894546
23559900 14 18342747347467404548
241688 4 17834677097713937962
25 1 18335139769451015637
2748010 2 18049723215337552778
3312278 4 18413110533102708577
5084963 1 18131353058933440225
528886 8 18410570708281328034
53812653 166 18341888580512531264
63268167 104 18339362950937878649
> <PUBCHEM_SHAPE_MULTIPOLES>
238.19
5
1.97
0.65
1.31
0.31
-0.04
-0.61
-0.86
-0.51
0.14
-0.19
-0.03
-0.08
> <PUBCHEM_SHAPE_SELFOVERLAP>
504.362
> <PUBCHEM_SHAPE_VOLUME>
133.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$