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Showing structure for CHEM045827: dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione
56842367 -OEChem-10101916423D 36 40 0 0 0 0 0 0 0999 V2000 0.0258 -3.1453 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 3.1452 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 2.5822 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 -2.5821 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -1.4565 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 1.4564 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 0.6662 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 -0.6662 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -0.7384 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 0.7384 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -1.4021 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 1.4021 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 0.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -0.5495 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 -0.8509 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 0.8508 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 1.3655 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -1.3654 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 1.1698 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 -1.1698 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8353 -1.6211 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 1.6211 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 0.3880 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1829 -0.3879 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 -1.0034 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0873 1.0034 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -2.4671 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 2.4670 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 2.2514 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 -2.2513 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -2.7069 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 2.7069 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1595 0.8636 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1595 -0.8636 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9894 -1.6084 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9895 1.6084 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 28 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 0 0 0 0 22 26 1 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 24 26 2 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 56842367 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.18 10 0.1 11 0.18 12 0.18 13 0.09 14 0.09 15 0.1 16 0.1 17 0.4 18 0.4 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.4 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.6 6 -0.6 7 0.09 8 0.09 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 13 15 19 21 23 25 rings 6 14 16 20 22 24 26 rings 6 5 7 9 13 15 17 rings 6 6 8 10 14 16 18 rings 6 7 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0363587F00000001 > <PUBCHEM_MMFF94_ENERGY> 104.2174 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.913 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18335693988712130632 10906281 52 18339663173151417478 1100329 8 18338799017141469312 11524674 6 17060336322868707567 11578080 2 16915079962646773602 11646440 116 18201727262278496409 12107183 9 17690280408807113465 12166972 35 18260552242229132813 12236239 1 18410855455833194505 12516196 113 18273213105737779096 12788726 201 18059294249462238952 12838862 33 18338216215891702593 13140716 1 18410574002331320569 13402501 40 18410855451538227255 13533116 47 17632296731768240886 13862211 1 18410854352053077126 14341114 176 18410579491310080624 14790565 3 18410579469840947617 15099037 51 18410856568245717399 15183329 4 18410573972266549256 15196674 1 18410573993741385729 15927050 60 17766838708266477140 1601671 61 18411699885063601024 16087824 20 18337955580487274053 17492 89 18049442835910468131 1813 80 17240480316991220564 18608769 82 18337113462566237179 18681886 176 18341606048857645992 19141452 34 18412544340079811142 19591789 44 18410291423621900111 200 152 18131912658759623065 20028762 73 18273210893724523246 21033648 29 17917135200078247842 21130935 74 18272933812567830410 21236236 1 18340769256628081385 21267235 1 18410018736132517787 21279426 13 18338516313804112327 21421861 104 17896025577985020642 21792934 111 18339346475701989144 23402539 116 18343860030520024767 23522609 53 18193870134627627668 23559900 14 18341888644852963072 3004659 81 18260831488829290956 3178227 256 18336841852928373931 335352 9 18410855477308031421 338550 245 18262521506182142500 34797466 226 17203615917089533860 34934 24 18410289203087346043 350125 39 18410012130446754612 3545911 37 18411419513893459424 3680242 22 18335137536400572002 38695281 34 18202282485623266543 4017518 198 17346605171089168974 4073 2 18041283278837857858 4093350 32 16844737413374479287 4214541 1 18410575093606558305 4463277 17 18410575076078419072 5104073 3 18410855490192933769 59755656 215 18410859824179360502 59755656 520 17167860880938104835 6138700 20 18410013195835923386 6328613 192 18335145336240652708 > <PUBCHEM_SHAPE_MULTIPOLES> 517.11 14.17 2.85 0.61 0 0 0 0 -0.02 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1170.697 > <PUBCHEM_SHAPE_VOLUME> 270.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045827: dichloro-5,12-dihydroquino[2,3-b]acridine-7,14-dione
