65697467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 19 19 19 20 20 20 21 21 21 18 19 14 21 18 7 9 22 7 17 8 29 30 8 10 11 12 13 18 15 23 16 24 17 25 15 16 26 27 28 20 31 32 33 34 35 36 37 38 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 4.7297 -6.247 4.23 -0.9337 0.1051 1.5146 0.2354 1.4433 -2.2812 2.5914 -2.5913 -3.3039 2.4978 -4.9465 -3.9239 -4.6365 1.2427 3.9035 6.0525 6.8102 -6.4923 -0.8092 -1.8115 -3.0761 3.3614 -4.0937 -5.4289 1.1157 2.3979 0.6677 5.9937 6.5643 7.8279 6.2988 6.8596 -7.5784 -6.1201 -6.0991 -0.5773 -0.4409 1.6686 1.0429 -0.84 1.9902 0.304 0.7886 0.6671 0.0518 -0.5833 1.5453 -1.1304 -0.0775 -0.9557 1.173 -1.5292 0.4867 -0.2776 -1.5727 -1.7338 2.0429 -1.2789 2.5223 -1.7373 -1.94 1.8611 -2.442 2.3246 2.4881 0.2692 0.3408 -1.3802 -2.2091 -2.1389 -1.8563 -2.5284 -1.8179 -0.3525 -0.4205 -0.2793 0.2819 1.2567 -0.6611 0.548 0.0727 0.1026 0.3418 -0.4322 0.4612 1.0678 -0.2493 -0.608 0.2854 1.4987 -0.1192 -0.8111 -1.0116 -0.9721 0.4149 -0.7309 0.8799 1.3183 -1.0308 0.567 2.0715 -1.0208 -0.8995 -1.7586 -0.0655 -1.3624 -1.7412 -0.0756 -1.0377 -0.3165 -1.9909 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03EA76BB00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10735875071404819070 10366900 7 17458341944659835521 106641 1 11311761874591359694 10693767 8 18336824179070307530 11524674 6 15410894072304788967 11545043 162 16917345918524765169 11796584 16 16988847142346370550 12011746 2 17458065967045636614 12107183 9 17760641465700420209 12236239 1 18412826897810370789 12507557 5 9727629514694491467 12670543 26 18187651258901533278 13288520 33 18131350809030057365 13540713 4 17679884862260358440 13668630 136 18413106178100972183 13685833 64 16128656361890797558 13862211 1 18187643570978522026 14251764 18 11023816284450937275 14528608 73 18187081762753353493 14576447 43 18335696143883372963 14931854 50 18260820510798398175 15048467 5 11169916095742399902 15183329 4 18335987489301909350 15461852 350 12829496969555000443 15475509 35 16630520692680637294 17834072 33 18408317796392866369 17844677 252 16989127564908517737 18681886 176 18343295994114035296 20567600 247 17704069560589351286 20612939 158 17968383432696137644 20645477 70 17604417505838003443 21054139 6 18408037424743242123 21150785 3 18410296930397688884 21267235 1 18411422830388972739 21521239 73 18409730668856073302 21637258 2 17346310475854297782 21641784 216 16733837372098987164 21709351 56 18187362125761121245 221357 26 18335137587903288412 2297311 6 17917713496234575753 23035841 295 18272090482780037955 23402539 116 18412266104051766996 23402655 69 18115019706624349609 23536379 177 17989490697627447616 23559900 14 18058156392946822513 23569943 247 18121784924667333850 25147074 1 17897443883417754832 26918003 58 13254794664085045063 29717793 49 18343865515246223700 3004659 81 18410289211666243908 33382 64 17131840828715102878 335352 9 18040721373194115054 34797466 226 17203333372661055528 351380 3 18272927259106606527 3545911 37 17894352185368799331 465052 167 16988847172727464180 474 4 17822855402143120445 4990 188 18343025463072593276 559249 180 18201720618127385501 59755656 215 17967250880006031942 7495541 125 16702297992229502736 9981440 41 17258490574831177416 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 399.62 16.06 1.74 1.06 0.91 0.1 0.22 -6.28 -6.83 -0.23 -0.13 0.5 -0.4 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 847.277 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 18 24 42 28 1 7 32 34 12 14 23 25 40 48 13 41 21 16 22 35 36 26 20 8 31 29 10 46 30 4 38 33 17 43 15 27 11 44 47 2 9 5 6 19 37 39 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.43 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.16 18 0.63 19 0.28 2 -0.36 21 0.28 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.57 30 0.4 4 -0.6 5 -0.62 6 -0.9 7 0.41 8 0.1 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 cation 1 6 donor 3 4 5 7 cation 6 5 7 8 10 13 17 rings 6 9 11 12 14 15 16 rings 21 0 0 0 0 0 0 0 1 6