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Showing structure for CHEM018859: Metazide
15568 -OEChem-10091913433D 35 36 0 0 0 0 0 0 0999 V2000 -3.4401 -1.6124 1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -1.6465 -1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -1.4952 -0.2373 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -1.4890 0.2217 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -0.7007 -0.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -0.6912 0.4276 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7306 1.6431 -0.4339 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 1.6600 0.4359 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -0.6648 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 0.0316 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 0.0290 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 -0.8348 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 -0.8477 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8066 -0.3847 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 -0.3943 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3515 1.2247 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 1.2388 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8642 0.4587 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8677 0.4595 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4743 1.9963 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4566 2.0194 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -0.0322 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1724 -0.0071 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 -2.0512 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -2.0301 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 -0.1093 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -0.0799 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9853 -1.3240 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -1.3464 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3798 1.6023 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 1.6222 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8804 0.1940 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8893 0.1900 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3888 2.9535 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 2.9896 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 18 2 0 0 0 0 7 20 1 0 0 0 0 8 19 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15568 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 30 29 20 26 8 12 35 2 47 44 19 18 34 21 15 13 25 42 31 6 45 40 36 33 38 16 43 27 9 10 41 17 7 37 3 14 28 32 23 5 39 22 24 4 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.57 10 0.09 11 0.09 12 0.54 13 0.54 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.16 2 -0.57 20 0.16 21 0.16 24 0.36 25 0.36 26 0.37 27 0.37 28 0.15 29 0.15 3 -0.64 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.64 5 -0.42 6 -0.42 7 -0.62 8 -0.62 9 0.54 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 6 7 10 14 16 18 20 rings 6 8 11 15 17 19 21 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> 6 > <PUBCHEM_CONFORMER_ID> 00003CD000000001 > <PUBCHEM_MMFF94_ENERGY> 52.5605 > <PUBCHEM_FEATURE_SELFOVERLAP> 53.729 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186522111814655883 11991303 11 17131544037631652159 12778500 126 17968366876424815306 13167372 99 18410009914760334776 13402501 40 18410571786128825724 13403585 85 18259706705619187587 13668630 136 9799694804886513384 14251764 18 16153715348568701727 14556957 393 16486986102161818513 14598715 104 18260534607489119261 14729087 3 18335136488275375485 14933364 13 18410576188469680487 15183329 4 16917068858257502392 15419008 145 18115012001954551112 15716309 27 11746938693944768635 16079462 125 18410570686616567811 18335252 114 17846497024518481788 19377110 9 15647048248595797921 20157964 124 18131918139755402726 20281389 69 18334012778659305656 21033648 29 18338788035669885480 21150785 3 17489864951786555927 22288116 15 17203035392251010711 23035841 295 10735878370145138335 2916195 48 18409165528047155955 312425 54 17312818286473113042 4073 2 18040722506301279170 465052 167 11458418034381728362 5385378 56 17168136811512852850 5718773 13 8862355632667078001 59682541 35 18187096044822444737 > <PUBCHEM_SHAPE_MULTIPOLES> 390.55 22.7 1.93 0.89 0.02 0.53 0 11.4 -0.08 -0.06 0.01 0.05 -0.08 2.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 824.655 > <PUBCHEM_SHAPE_VOLUME> 214.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018859: Metazide
