44129603 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 39 8 8 7 7 7 7 7 6 6 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 2 3 3 3 4 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 12 12 14 15 16 16 16 19 19 20 20 21 21 22 22 23 23 24 18 34 18 4 11 16 14 13 17 15 17 17 19 33 9 10 25 26 11 14 12 27 28 13 13 15 18 29 30 31 32 20 21 22 35 23 36 24 37 24 38 39 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 39 -5.0468 -5.7154 -1.317 -2.4991 0.8691 1.4582 3.1122 -3.3035 -2.7834 -2.3292 -1.4379 -0.8623 -0.4223 -3.3897 0.1435 -0.1092 1.7439 -4.7869 3.7818 5.0553 3.1723 5.7196 3.8365 5.1102 -4.2903 -3.4183 -2.5407 -2.5293 -0.0776 0.3788 -0.372 0.5303 3.7202 -6.0072 5.541 2.2135 6.7114 3.3683 5.6288 -2.6711 -0.5244 -1.3463 -1.9949 0.6457 2.9884 1.3234 1.6123 0.2443 2.7012 -0.0031 2.3504 1.0244 -1.0181 3.2966 -2.1183 1.669 -1.3353 0.0858 -0.0244 -1.0304 -1.251 -2.257 -2.3673 1.7613 1.7306 3.6434 2.8664 4.3587 -2.212 -3.113 -1.6277 2.1298 -2.8623 0.8377 -0.9714 -1.3369 -3.1228 -3.3214 -0.0924 0.2414 -0.2593 -0.2389 -0.0161 0.0251 0.0722 0.3459 0.0817 -0.179 -0.0781 -0.0493 -0.054 -0.0264 -0.0204 -0.4385 0.0241 0.0559 0.0863 -0.472 0.6593 -0.4574 0.674 0.1158 -0.1047 1.431 0.3405 -1.2459 -0.04 0.5325 -0.8105 -1.1747 -0.0355 -0.0325 -0.9221 1.1611 -0.8915 1.1331 0.1305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A15D4300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.4021 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.998 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410855473018351439 10616163 171 18267304231977435918 10693767 8 17984401196048180879 12107183 9 18342187644140137097 12166972 35 17894635854984426742 12403259 226 18411131468023565485 12403259 327 15338835412973020054 12422481 6 18200610098619885803 12553582 1 18339066168872070942 13140716 1 18341894047916644033 13533116 47 18270681007910619737 13631057 29 18411421675290663960 138480 1 14952089421847984048 13862211 1 18341612650903186551 14790565 3 17475236795076604569 14866123 147 18268432335192062657 14931854 50 18186239507341323686 15042514 8 18339361842652108913 15196674 1 18410573951287610938 15352361 1 18410292510517696826 15927050 60 17692534824519969942 16120349 21 18198917924217473409 17492 89 18122906701189014435 17804303 29 18342175544578940672 19319366 153 18040434430308201746 19591789 44 18410572868460051690 20028762 73 18059572550748904903 20291156 8 18409727348898802152 20403669 9 18341899580134863918 21267235 1 18410582785713793290 21279426 13 18335128783647411333 21478907 32 18410009922965504697 22182313 1 18192967469945814421 22950370 63 18410015416375882234 23559900 14 18339352067538677953 3004659 81 18186520991165963902 335352 9 18410855439576777629 3421961 26 18340203115260745232 350125 39 18411420588189457273 3882209 13 17334453561816040462 4214541 1 18338516331437811112 46194498 28 17241324818982649404 463206 1 18336828718312422314 465052 167 18341619255877254527 5104073 3 18271800182278498624 56633871 153 18269283361170274571 59755656 215 18338233752738901847 7970288 3 18410571794982848698 9709674 26 18264208182746873410 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 457.27 11.63 3.67 0.67 4.76 1.42 0.02 -9.07 0.02 -1.21 -0.03 0.24 -0.08 -0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1016.276 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 10 12 2 8 7 3 9 13 5 6 4 15 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.65 10 0.14 11 -0.2 12 -0.14 13 0.36 14 0.2 15 0.16 16 0.26 17 0.72 18 0.81 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.15 3 0.31 33 0.4 34 0.5 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 5 -0.62 6 -0.62 7 -0.6 8 0.18 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 1 2 18 anion 4 5 6 7 17 cation 5 3 4 9 11 14 rings 6 19 20 21 22 23 24 rings 6 5 6 12 13 15 17 rings 6 8 9 10 11 12 13 rings 24 0 0 0 0 0 0 0 1 6