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Showing structure for CHEM020700: Gimatecan
9577124 -OEChem-10131907293D 58 62 0 1 0 0 0 0 0999 V2000 5.2765 2.0395 0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 -1.4024 1.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 3.0647 -0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 0.4914 1.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 1.9397 -0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5873 0.8640 -0.2235 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -2.5713 0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 1.3075 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 -0.3298 0.1041 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2412 0.1170 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 -0.4719 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 1.0457 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 1.4189 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 -0.3545 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -1.2429 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 -0.8762 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 1.8776 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -0.7996 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0345 2.4418 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -0.8536 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5914 0.7561 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 -2.2400 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -3.0671 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6398 -1.2783 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 0.0762 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1153 -2.8103 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8822 -4.4366 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 -4.1852 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 -4.9978 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8665 3.2802 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 3.9758 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1893 3.9583 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 3.2629 1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 1.4992 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 1.6942 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 -1.9243 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 0.0001 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6005 -1.6374 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 2.6962 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 3.3598 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -0.4564 -0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7725 -2.0371 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9422 -1.7345 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 -1.1143 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 -0.2905 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0195 -2.2189 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 -5.0970 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2727 -4.6207 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 -6.0712 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7727 3.8512 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6937 5.0487 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 3.5773 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0314 3.4326 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3664 3.9313 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2092 5.0026 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 2.8500 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7132 4.2744 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4151 2.6449 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 44 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 23 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 16 36 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9577124 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.43 10 -0.14 11 0.08 12 0.44 13 -0.12 14 -0.14 15 0.34 16 -0.15 17 0.62 19 0.42 2 -0.68 20 0.09 21 0.66 23 0.31 25 0.3 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 36 0.15 4 -0.57 44 0.4 45 0.06 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.22 6 -0.47 7 -0.62 8 -0.51 9 0.48 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 acceptor 4 30 31 32 33 hydrophobe 5 6 11 12 14 15 rings 6 1 9 10 13 19 21 rings 6 22 23 26 27 28 29 rings 6 6 10 11 13 16 17 rings 6 7 14 15 20 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 009222A400000001 > <PUBCHEM_MMFF94_ENERGY> 102.1162 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18338237171886589396 10411042 1 17977946019000063391 10675989 125 17765717923570459169 10940486 97 18261117382483974236 11014199 57 18191588768548428197 11136131 41 17827919525721329907 11445158 3 14274324499756895254 11763715 3 17686081769676191263 12107183 9 18191012427092940602 12293681 160 17773310145933884273 12422481 6 17386856001925999997 12788726 201 18118393171744709011 12925494 130 18339359664993069538 13540713 5 18041847341219671652 138480 1 17040916465848288639 14068700 686 17981323701355924080 14347332 77 18194400219691272959 14790565 3 18194119608118597889 14866123 147 18410292489116979787 15131766 46 15287642211713156951 15230672 131 18191310377891707190 15361156 5 18119263984758968742 15419008 42 18059300851196439638 15420108 30 18263353708099644979 15439362 3 18125439705306182959 15890870 6 18266178327829075189 15927050 60 18339359648457045079 16087824 20 18410571830671688431 16112460 7 17983586195147273993 17492 89 18194967563760273878 17844677 252 18337113487765912626 19246450 95 17613408088196345584 19301679 30 18193003839992913483 19311894 1 18410292510486262665 19319366 153 18055349138145768377 21033648 29 18341884169618607177 21033650 10 18117302421723271806 21130935 74 18337661002387744106 21267235 1 18191871339048020546 21307412 95 17985288299989004262 23559900 14 18194675101718987347 23845131 108 18263084311124696171 23929065 36 18198322139265538987 32027 91 18200321996778416406 335352 9 18338800001285306828 3418910 222 17973448998930222908 350125 39 18193557989552355763 3534868 343 17613445853733074477 38695281 34 18265332798975498161 4073 2 18411699903082272722 4144715 1 18411145761780033258 4408954 64 16159392209308806075 5104073 3 18341046436674153698 5385378 56 17979081483830417689 6058803 2 18187925148870956166 6698420 124 18058178232644591377 6700243 42 17767723741647533687 7226269 152 17988362563889809769 79837 15 18410579466241825707 9981440 41 18264776467941486673 > <PUBCHEM_SHAPE_MULTIPOLES> 634.83 15.04 6.33 0.9 14.36 2.79 -0.13 -7.49 -0.79 -14.02 -0.4 0.53 -0.27 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1412.862 > <PUBCHEM_SHAPE_VOLUME> 338.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020700: Gimatecan
