70328886 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 17 8 8 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 13 13 13 11 14 27 14 5 8 9 10 15 16 7 11 12 13 17 18 11 21 12 22 14 19 20 23 24 25 26 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 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 -2.8094 4.7713 4.5415 0.2855 1.759 -2.4709 -3.9437 -0.4958 -0.3114 2.5573 -1.874 -1.6896 -4.3627 4.043 1.9787 2.1071 -4.4961 -4.2567 2.3622 2.262 -0.0267 0.2867 -2.1374 -3.8566 -5.4416 -4.137 5.7328 -2.3116 -0.1722 -0.0673 0.1828 0.0714 0.3921 0.5475 -0.9693 1.4396 0.0054 -0.8647 1.5443 0.2724 -0.0706 -0.8143 0.9209 -0.1045 1.5657 0.8975 -0.8803 -1.9478 2.3447 2.5316 0.9558 0.4237 -0.7482 -0.2336 0.1605 -1.4464 0.8112 0.5411 0.7426 0.1645 -0.036 0.4516 0.4423 -0.5648 0.2634 0.2539 -1.4767 -0.3072 1.3542 1.3462 0.6511 0.2294 -1.1708 -1.1388 0.5274 0.5078 0.176 -2.1676 -1.5861 -1.7967 -1.2621 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431223600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.9921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 17967812781686726916 10756046 5 18044661029675954517 11127187 94 18410294743974686799 12119455 92 14345791647555166217 12236239 1 17603580820886902824 14115302 16 18335143115373068101 14911166 2 18410566289187397677 14943859 89 16443346468248282105 14993402 34 18261106366288082445 15209294 21 12180115433407915791 15375358 24 18202562882377867406 16945 1 18410001127346911689 17870717 6 18270978876730091766 18186145 218 18260264187293556312 187816 3 18412821370324461469 200 152 16415477151287474905 20279233 1 17917713500487286418 20432913 95 15913614951899316702 20645476 183 17748824133499545979 20645477 70 16702025232389996524 20871999 31 18260546775083580071 21119208 17 17967533462883689140 21637258 2 15194985155918060605 22713019 99 17988915683121428543 23379529 103 17484500589385216983 23402539 116 18271801289968785533 23402655 69 17748828497196601900 23557571 272 18270699634946574622 23559900 14 18413107277971035976 2748010 2 18122613118830683345 2838139 119 16009291120975069703 293599 30 18338801092402477273 300161 21 17821726157115598052 3759504 43 17458344139651790163 4175511 318 18113894953436585751 58051976 100 18333733545666397910 9709674 26 18058740100128973806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 278.24 8.93 1.54 1.05 7.86 0.55 0.33 0.47 3.29 -1.7 -0.21 0.19 -0.04 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 559.153 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 33 26 15 17 25 23 35 29 2 34 13 9 28 14 27 4 5 36 31 16 11 30 3 24 18 8 32 22 12 7 20 10 21 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.18 10 0.06 11 0.18 12 -0.15 14 0.66 2 -0.65 21 0.15 22 0.15 23 0.15 27 0.5 3 -0.57 4 -0.14 5 0.14 6 -0.14 7 0.14 8 -0.15 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 5 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 14 anion 6 4 6 8 9 11 12 rings 14 0 0 0 0 0 0 0 1 1