56951834 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 8 8 8 7 7 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 4 4 4 5 5 5 6 6 7 8 8 8 9 9 12 12 13 13 14 14 14 15 15 15 16 16 17 18 19 19 19 20 20 21 21 10 11 18 6 15 18 7 14 22 7 10 11 9 10 12 11 13 16 23 17 24 20 25 26 27 28 29 17 30 31 19 32 33 34 21 35 36 37 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 -1.1612 -0.3692 2.8711 1.41 1.8361 0.3852 0.6075 -2.1218 -1.9111 -0.9812 -0.5455 -3.4249 -3.0053 2.1313 1.9694 -4.512 -4.3025 1.9465 1.3358 3.6127 4.229 2.6128 -3.6138 -2.869 1.8266 1.6416 1.1667 2.4437 2.7189 -5.5222 -5.1496 1.8162 0.2675 1.4928 4.2186 5.3085 3.6749 2.4924 -2.5826 3.3024 1.675 -1.0438 0.7874 -0.4852 0.4169 -0.9055 1.3274 -1.4155 0.8876 -1.7617 -2.428 1.7422 0.032 -1.2909 2.5055 2.398 -2.5924 -3.0612 -0.3875 1.9152 -2.7979 -3.0546 -2.7858 1.9426 0.7852 2.5333 0.3975 -1.9564 3.119 2.626 1.3958 -2.3281 -3.1644 -3.3472 -0.7597 0.7077 0.4282 -0.3848 0.4019 -0.1933 0.1761 -0.2306 0.152 -0.4221 0.3717 -0.436 0.3309 0.1492 -1.7377 -0.2573 0.1257 0.6121 1.9907 0.0332 -1.0578 0.3941 -0.7348 0.6292 0.9947 -0.765 -2.4547 -1.9775 -1.8249 -0.4168 0.2648 2.6591 1.954 2.3972 0.8967 -1.0767 -1.9448 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0365041A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.9063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.617 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18262799700183789647 1100329 8 18052544261643455209 11578080 2 16734923693771296870 11680986 33 18334860553832987043 12553582 1 18190736423841144083 12839892 36 17907280406017729458 13027679 85 18123747552231050296 13134695 92 18130497557219348164 13140716 1 18335137588230050347 13533116 47 18271522087725885715 13540713 4 18260543455390189415 14178342 30 17978221996006451211 14790565 3 16969988061151339116 14866123 147 17262725378287896642 14955137 171 17979944634363955035 15230672 131 17978223083704991304 15475509 8 17626117343106946013 15536298 74 18410571820883657287 16945 1 18117831106422161507 17804303 29 18337108943616647479 1813 80 17773887406380835742 20028762 73 16972813286307108263 20510252 161 17763178042919876042 20600515 1 17977674112835189068 20691752 17 17240477018519328347 20905425 154 18410862070082856773 21029758 11 18267580204478463694 21029758 27 17970924262317799351 21041028 32 18200877245000303185 21267235 1 18335711486266625059 221490 88 18334303093011683571 22182313 1 18041543807190156277 2334 1 18261954167225896359 23352939 185 18342464690398747922 23366157 5 18040714800907812314 23419403 2 18189030063293375646 23493267 7 17024879392255380529 23557571 272 17910398290735554366 23559900 14 18409722946008626103 238078 22 18051699845719534270 2748010 2 18260542355625295679 335352 9 18192149296567179477 350125 39 18191310377843863973 352729 6 17395861333091304683 458136 41 18195256734911774985 5104073 3 18335143120564724483 70251023 43 18199163154229346231 7364860 26 18412824715734700498 81228 2 17761228617562731162 84936 182 18272370927323404737 84936 31 17846202385023975058 9709674 26 18335420218389933267 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 404.6 6.98 4.06 1.13 2.63 0.83 -0.06 -4.67 1.15 -4.85 -0.41 -0.71 0.7 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 866.219 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 15 19 4 20 21 16 22 18 14 11 17 7 10 8 6 5 2 13 12 9 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.57 10 0.47 11 0.47 12 -0.15 13 -0.15 14 0.51 15 0.3 16 -0.15 17 -0.15 18 0.57 19 0.06 2 -0.57 20 -0.29 21 -0.3 22 0.4 23 0.15 24 0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 4 -0.47 5 -0.87 6 0.12 7 0.11 8 0.09 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 5 cation 1 5 donor 6 6 7 8 9 10 11 rings 6 8 9 12 13 16 17 rings 21 0 0 0 0 0 0 0 1 3