46904965 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 40 41 42 43 44 45 16 7 7 7 7 6 6 6 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 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 18 18 19 19 20 20 21 22 22 23 23 24 24 25 15 17 6 7 10 8 9 11 17 18 20 14 17 8 26 27 9 28 29 30 31 32 33 12 13 34 35 36 14 37 16 38 15 16 39 19 22 21 23 21 40 41 24 42 25 43 25 44 45 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 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 40 41 42 43 44 45 1.4602 -3.8395 -6.2704 3.3434 1.0719 -3.9498 -4.7637 -5.4088 -6.1961 -2.6094 -7.6517 -1.4227 -2.5764 -0.1803 -0.1723 -1.3604 2.001 3.9437 5.324 4.294 5.5302 3.3761 6.1819 4.2468 5.6284 -3.5596 -3.3682 -4.7521 -4.4524 -5.46 -5.745 -6.5572 -6.8361 -7.7121 -8.0722 -8.2876 -1.4197 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2012.11.26 10 15 18114185254549912665 10050765 1 18411136935543885215 10835480 77 18335699383191092869 11595378 159 16588569942807717188 12107183 9 18336817594890360690 12403259 415 18186796959245424308 12422481 6 17603305955548558013 12788726 201 17489598830743214976 12925494 130 18339357599197995089 13167372 99 18341614789274654064 13402501 40 18408039602418346213 13785724 45 17978790104606914162 13878862 14 18339905066031762668 14020679 6 17313387893230269065 14117953 113 18202005379224044174 14347332 77 9511193927288788450 14429380 56 18337942425339394429 14790565 3 18341336583026576961 14933364 13 18407762529835478073 15183329 4 18202568366898416200 15196674 1 18339642351762181982 15348495 7 18114186366656448171 15419008 145 18115857517695561144 15475509 35 16298936547380883674 15519825 34 16371299955969628097 16760501 71 18408606989130681725 17810953 82 18408606989542229524 18335252 114 18341324500877216156 18608769 82 18339926021942058299 19611394 137 17970078931935584739 20157964 124 18342740689139181590 20281389 69 18333449828964405577 20691028 202 18412824686002804097 20715895 44 18412825781097534576 21033648 29 18337945800883112480 21033650 10 14548475608493753635 21236236 1 18341893047948964687 21304253 335 18333736835858981166 21315764 268 18261387797972404477 21421861 104 17895737544941083794 21859007 373 17822844265498514709 22122407 14 18271537411805572001 22224240 67 18259705576217095987 22956985 138 13336391513647778960 23559900 14 18273497871461473494 249057 3 18342459214943537182 255183 451 17627800708458536846 2838139 119 18336819802218019053 2916195 48 18334013895772932211 312425 54 16950281819035654451 335352 9 18411983529869578894 3472631 163 18343585156960964662 350125 39 18408886226972737180 397830 11 18115321076116247427 4073 2 18041002894424293706 4340502 62 17023188188837597195 465052 167 10953457427525333296 5104073 3 18260543476564684114 5718773 13 9799149426314771908 59682541 35 18187094958116539049 59682541 52 16988291871746891558 5969126 39 18125717040494427655 633830 44 18410847798487469350 6697151 62 17248330640961873683 6898599 12 18129377283704177542 9995097 60 18408605867969910239 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 498.41 18.4 3.12 0.73 13.76 0.06 -0.02 14.21 -0.98 -1.95 0.18 0.59 0.06 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1099.059 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 272.5 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 35 30 10 32 42 24 3 37 27 33 6 44 45 23 28 4 36 34 31 39 25 11 41 40 7 8 26 29 5 38 43 9 19 16 22 18 21 20 13 15 17 2 12 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.08 10 0.1 11 0.27 12 -0.15 13 -0.15 14 0.23 15 0.04 16 -0.15 17 0.3 18 -0.15 2 -0.84 20 -0.3 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 37 0.15 38 0.15 39 0.15 4 0.38 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 cation 1 3 cation 3 4 5 17 cation 5 1 5 14 15 17 rings 5 4 18 19 20 21 rings 6 10 12 13 14 15 16 rings 6 18 19 22 23 24 25 rings 6 2 3 6 7 8 9 rings 25 0 0 0 0 0 0 0 1 1