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0.5892 -0.6699 3.0329 -1.1155 -0.8208 -2.3465 -3.725 -0.3272 -2.0765 -0.1658 0.8121 -1.6369 -2.1195 -0.3819 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C0700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 111.2745 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 18267291063798033530 10556698 54 17465054382191578429 10815517 723 17982461386837585265 11093857 51 18126005116149582800 11297010 23 18120082042968922837 11297750 10 18127397970244548234 11386260 185 18338216216994146269 11513181 2 18342175570696781109 11991303 11 17255136548895603079 12633046 712 18044125456308723899 12788726 201 17755585940926286699 12977781 61 17695887957476295394 13540713 4 17841131274784280722 13690498 29 17836673841307025366 14918310 93 17846224336844549054 15081414 286 18336552706644369121 15198563 99 18122630452917744543 15324884 4 17411875312403054186 15420108 30 17619609720393124008 15444296 8 18053389803296298111 15484559 13 18265051521567510310 15664445 248 18339087093841603660 15775530 1 18126842691155159792 16989378 47 17774184355876931039 17909252 39 18413385419304207392 1813 80 18200320922239935463 18365409 1 17269181058105818838 20775438 99 17548100387266640486 21033648 144 17466513721536597201 21133410 58 18410843370619527503 21857420 4 18334853883791066044 24771750 20 17829057846035354077 255183 451 18343023268413474903 3103668 31 17903357005565677629 3388396 114 18048073785531138638 376196 1 17683518803365363193 4017518 198 17913782880226806940 4066623 53 18260546671719217206 4144715 1 18334296496753949459 4353968 344 18194420901072056182 46194498 28 18263071271356611231 5081480 168 18261972786093650007 5223283 242 18337954485834381967 6679774 75 8847855371423662633 6695519 79 17334793353721092739 70251023 43 18340771429428158098 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 752.44 12.1 9.03 2 26.37 14.22 0.01 -12.98 2.78 -12.38 6.68 -0.94 -1.45 1.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1624.613 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 407.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 11 26 17 18 27 2 21 16 23 15 25 3 5 8 4 14 29 13 24 22 20 19 28 10 12 9 7 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.68 10 0.18 11 0.3 12 -0.18 15 -0.33 16 0.48 17 0.3 18 0.3 2 -0.57 20 -0.15 21 0.57 22 0.28 23 0.06 24 0.57 25 -0.15 26 0.06 27 0.26 28 -0.15 3 -0.57 33 -0.15 34 0.08 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 5 -0.56 54 0.15 59 0.15 6 -0.36 68 0.15 69 0.4 7 -0.66 8 -0.66 9 0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 5 9 12 15 19 20 rings 6 19 20 25 28 33 34 rings 6 4 23 29 30 35 36 rings 6 5 26 31 32 37 38 rings 6 7 10 11 12 15 16 rings 6 8 10 13 14 17 18 rings 39 1 1 0 0 0 0 0 1 1