70506498 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 8 8 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 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 8 28 8 4 5 7 15 6 8 16 9 10 17 18 19 14 20 11 21 12 22 13 23 13 24 25 26 27 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 3 4 5 7 15 3 1 4 3 8 6 16 2 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 -3.4227 -3.37 -0.4271 -1.3148 1.0706 -1.0416 -0.8865 -2.7943 1.9658 1.5442 3.3346 2.9129 3.8082 -1.3793 -0.595 -1.1481 -1.154 -0.0335 -1.7527 -0.814 1.611 0.8825 4.0318 3.2827 4.8741 -1.6946 -1.4769 -4.3726 -0.7689 0.0198 0.4172 -0.8495 0.1469 -1.987 1.5465 -0.4831 0.8162 -0.7698 0.5689 -1.0172 -0.3479 2.7078 0.7411 -1.2658 -1.6387 -2.3948 -2.8075 1.3921 1.5343 -1.2919 1.0905 -1.7267 -0.5395 3.4754 2.9127 -0.5257 1.1171 -1.0091 -0.1878 -0.0183 -0.0741 -1.0077 0.7133 -0.053 -0.9086 0.8645 -0.8045 0.9687 0.1341 0.2653 -1.2273 0.9843 -2.0402 -0.8937 -0.8603 1.7874 -1.643 1.5472 -1.4537 1.7031 0.2162 0.9634 -0.795 1.0904 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433D80200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.7442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18411138069192542521 11132069 177 17775565334049146473 11680986 33 17622171170031428255 12932764 1 18337949107606737102 13538477 17 18409443730464580470 13764800 53 17631458847540603361 14144814 61 18409169883344226832 14614273 12 18196657298272790549 14993402 34 18272366520771244303 15076042 46 18338516339626806130 15375462 175 18202014208800779662 15375462 189 18262804097882238859 15490181 8 17692814787620790809 16752209 62 18341885243359774469 16945 1 18272087205809531998 18186145 218 15140949660585422382 18619055 16 18335413607991581479 200 152 18187359935031945970 20510252 161 18131352964534129528 20871998 184 18271527494187663845 228727 97 18263661682819109844 23402539 116 18130496479140411252 23557571 272 17775006782807329544 23559900 14 18202278131047790296 23598291 2 17898570869998704858 23598294 1 18341619165825275344 25610 137 18187655746509413376 2748010 2 17912373034581582383 3312278 4 18187648032779791859 353137 74 18334016103043302400 465052 167 18194133039030588939 53812653 8 18411424998677505236 77492 1 18260551095630535360 8030462 33 18260556610574291220 81228 2 18201446852195315897 90525 40 18339923706078752006 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 276.37 5.91 1.94 1.08 1.23 0.94 0 -0.99 0.07 -1.16 0.01 0.05 -0.16 -0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 563.708 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 159.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 32 12 19 15 27 21 33 20 18 6 22 25 5 31 23 29 24 16 9 7 4 28 10 17 30 11 2 3 14 13 26 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.3 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 0.28 4 0.06 5 -0.14 7 -0.29 8 0.66 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 6 hydrophobe 3 1 2 8 anion 6 5 9 10 11 12 13 rings 14 2 1 1 0 0 0 0 1 1