54716017 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 8 8 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 4 5 5 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 9 35 8 4 6 8 5 11 9 12 10 13 8 9 14 17 18 15 21 16 22 19 23 24 25 26 16 27 28 20 29 30 31 32 20 33 34 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 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 -3.936 0.4797 0.2025 -0.6902 -2.068 1.6176 -1.7395 -0.2569 -2.5698 2.3273 -0.2554 -2.9588 2.2845 -2.1605 -1.15 -2.5016 3.7039 1.6392 3.6611 4.3709 0.7943 -4.029 1.7425 -1.7144 -3.2395 -1.828 -0.7855 -3.2024 4.2726 2.3443 1.1499 0.8953 4.1804 5.4427 -4.1779 -0.9565 -2.6469 -0.3364 0.7849 0.5433 -0.1072 -1.8846 -1.659 -0.839 -0.0708 2.1208 1.6321 0.0813 -3.329 3.1889 2.9452 0.1538 -0.2691 0.3059 0.3421 2.3645 1.4771 0.0544 -3.8158 -3.4704 -3.8597 4.209 3.7717 0.1855 -0.2311 -1.2477 0.516 0.4525 0.5171 -1.8899 0.1879 -0.304 -0.1925 -0.1162 0.0193 -0.1816 -0.1264 -0.2349 0.0296 1.0185 -0.2364 0.1083 -1.3922 -0.1923 -0.1524 0.0321 1.0082 2.3301 -1.4026 -0.2024 -0.3775 0.2253 -2.3342 -1.0669 -0.2842 0.706 -0.2302 0.0992 1.9338 3.1678 2.3668 2.4988 -2.3452 -0.2107 0.2836 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342E67100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 84.9716 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.394 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17983317944285398081 10319926 262 18270097082217724688 10411042 1 17978794837001166407 10498660 4 18410292471647129293 10967382 1 18339083799707247559 1100329 8 18193562388020840643 11640471 11 17749396918796167292 11725454 13 16769528648991421786 12173636 292 18267020561739888805 12236239 1 17749388191675497966 12553582 1 18337390573291561883 12716301 132 18270384019385338328 12788726 201 18334304200753939224 13140716 1 18122912190272724403 13538477 17 18259978280174080416 13583140 156 17844218840889450802 13878862 14 16753532683259724601 13965767 371 17753609036321142820 14420673 8 17832695782884828634 14787075 74 16957063800092510352 14790565 3 18338817670902724433 14817 1 16161094141053636666 15042514 8 18409736196236494035 16752209 62 18336533963464883965 16945 1 18411698807390897591 17357779 13 17987219205198748055 18186145 218 17845664642381157508 19049666 15 17845660239949988894 19868273 325 18337953497089661389 20028762 73 17913780689504329639 20510252 161 18343023272191171945 20600515 1 18198332060386713449 21524375 3 17983850086680426533 22149856 69 17834404415718340153 23184049 29 18194399133037627517 2334 1 17762901365669392311 23402539 116 18343012332856624319 23419403 2 16331536212118739007 23526113 38 17561084666371756618 23557571 272 18272656766261226636 23559900 14 18200601302911829574 23598291 2 17604712153774543116 23598294 1 18335978696844199017 2748010 2 18052530269013875383 350125 39 18051140189673550615 3524813 1 17917708028276867554 458136 41 17765450755034937505 6442390 28 18127426561620064065 7097593 13 17608631835323377450 7364860 26 17476074627336477253 77492 1 17749105612834156950 81228 2 18342174509634013315 84936 182 17480011995619145401 90525 40 18334298634529032044 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 6.28 3.26 1.22 3.81 0.04 -0.46 -0.56 0.17 -4.01 0.35 1.38 0.05 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 869.939 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 212.4 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 2 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.53 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.57 20 -0.15 21 0.15 22 0.15 23 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 33 0.15 34 0.15 35 0.45 4 0.12 5 0.03 6 0.12 7 -0.12 8 0.62 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 acceptor 6 3 4 5 7 8 9 rings 6 4 5 11 12 15 16 rings 6 6 10 13 17 19 20 rings 20 0 0 0 0 0 0 0 1 3