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Showing structure for CHEM020762: Lodoxamide
44564 -OEChem-10091915053D 27 27 0 0 0 0 0 0 0999 V2000 -0.0005 2.5494 0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0369 -0.9574 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -0.9577 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0108 0.6815 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0111 0.6810 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 2.4629 -0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 2.4626 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4384 0.7810 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 0.7809 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -4.5668 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 0.1164 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 0.1164 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.8138 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -1.2785 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -1.2785 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.9759 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 0.2184 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 0.2181 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8042 1.2689 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8047 1.2685 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -1.8817 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -1.8817 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3817 1.7973 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 1.7971 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 1.3356 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7423 1.3349 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 10 19 3 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44564 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.18 10 -0.56 11 0.12 12 0.12 13 0.18 14 -0.15 15 -0.15 16 0.07 17 0.63 18 0.63 19 0.48 2 -0.57 20 0.72 21 0.72 22 0.15 23 0.15 24 0.37 25 0.37 26 0.5 27 0.5 3 -0.57 4 -0.65 5 -0.65 6 -0.57 7 -0.57 8 -0.55 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 4 6 20 anion 3 5 7 21 anion 6 11 12 13 14 15 16 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> 3 > <PUBCHEM_CONFORMER_ID> 0000AE1400000001 > <PUBCHEM_MMFF94_ENERGY> 51.4819 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.037 > <PUBCHEM_SHAPE_FINGERPRINT> 10493431 412 18410291445033478604 12293681 160 17918276441376007400 12788726 201 17903063774804834338 12969540 114 18335403686590962204 13140716 1 18335420123420819387 138480 1 17762338007140696514 14790565 3 18410859858175406948 15196674 1 18410575088958091686 17539 30 17911512417667754606 19591789 44 18410853265399951495 19784866 170 18335985281393073225 19784866 34 18411135805924086631 19784866 9 18340202977858422755 204376 136 18410576188633373251 20602899 9 15267070289012016574 21033648 29 18270674376238892513 21054139 6 18342164614504455359 21236236 1 18339642356036193167 21421861 104 17829047619944705459 21521721 280 18343026622708755337 22182313 1 18195273137244685263 22224240 67 18412545436003126059 23402539 116 18271801350029554692 23557571 272 18127985315659176654 23559900 14 17977660918548351795 293599 30 18410575097701169480 335352 9 18410856564889604340 350125 39 18265050233224572786 3759504 43 18335983159304890519 474229 33 18409166614773946201 5104073 3 18334858303085209513 5486654 2 18411422825661774724 59755656 215 18340212886759515974 59755656 520 18335697265234107078 6138700 20 18267027146499961158 633830 44 18271804583971104319 7364860 26 18123469380332538855 77188 2 17329709821254282663 9709674 26 18270969059141929590 > <PUBCHEM_SHAPE_MULTIPOLES> 383.88 10.95 3.65 0.58 0.01 4.13 0 -8.46 -0.01 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 804.132 > <PUBCHEM_SHAPE_VOLUME> 213.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020762: Lodoxamide
