70616381 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 9 8 8 8 8 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20 21 21 21 22 22 23 23 24 24 24 25 25 16 10 47 12 48 20 26 7 10 11 17 8 13 27 9 16 28 12 14 29 15 20 12 30 31 32 15 33 34 19 21 22 35 36 18 37 38 39 40 19 41 42 23 24 43 44 45 25 46 26 49 50 51 52 26 53 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 6 7 10 11 17 1 1 7 6 13 8 27 2 1 8 7 9 16 28 1 1 9 8 14 12 29 2 1 10 2 6 15 20 1 1 12 3 9 11 32 3 1 14 9 19 21 22 1 1 16 1 8 18 37 3 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 -1.0159 3.3913 -0.5376 4.6328 -5.9352 2.1843 1.2981 -0.08 -0.8471 3.4919 1.4724 0.0433 2.2044 -2.2902 3.6178 -0.8895 2.4385 -2.283 -3 4.7079 -2.2225 -3.102 -4.167 6.0252 -4.2633 -4.8745 1.1191 0.0568 -1.0174 1.3932 2.0504 0.0943 1.9186 2.1691 4.2848 3.9739 -0.3677 3.0311 1.5129 2.9695 -2.2232 -2.8361 -1.6247 -3.2244 -1.7908 -2.7406 3.3561 0.0025 -4.6288 6.0925 6.16 6.8335 -4.7924 2.3334 -0.0192 -2.7559 -1.8088 -0.1194 -0.2748 0.9489 0.8838 -0.395 0.1575 -1.5053 -1.6748 2.1365 -0.4847 1.662 2.1597 -0.4768 2.0997 0.8508 -0.628 -0.7253 -1.6471 0.9583 0.0984 -1.5462 -0.2276 0.981 0.8234 -0.2682 -1.4443 -2.4176 -1.9817 3.0312 2.3909 1.8771 2.2288 3.0402 0.3331 -0.5372 -1.413 2.1192 2.9974 0.0249 -0.7011 -1.7041 -2.6541 -0.9713 -3.5475 1.9215 0.7226 0.6972 -0.6378 -2.4253 1.0659 1.9226 0.5441 -0.2122 1.3434 -0.2004 0.1203 -0.5488 -0.0507 0.5125 0.3706 -0.1863 -0.1992 -0.7076 0.1923 -0.2805 -1.7191 -0.8891 -0.4387 0.1244 -2.2341 -0.1528 0.2169 0.1676 0.5009 0.7379 1.2074 -1.6329 1.0315 1.4638 0.1774 -1.2354 0.3635 -1.2647 -0.6485 1.0603 -0.6696 -2.1562 -2.2974 -1.9183 -1.9829 -0.5871 -2.7593 -2.6824 -2.4727 -0.3447 2.1151 0.3788 0.4074 1.0622 -0.7354 0.2186 0.8499 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435853D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.3676 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16752105529634762636 10906281 52 18271261511722427396 12236239 1 17989204872065208919 12403259 226 18335696126951793836 12403259 415 18412255143131996144 12422481 6 18272376325954656019 12553582 1 18335688455881389408 12633257 1 18341894129520405257 12788726 201 17988661699930453128 13140716 1 18265334099928693074 13224815 77 18335976536538841925 13583140 156 16734084860419007276 13675066 3 18273209811365643288 14178342 30 18195245516409984856 14223421 5 18265053531474678151 14341114 176 18412266108230442796 14787075 74 18339642360204137721 14790565 3 18337117846773063980 15196674 1 18410009974388762429 15209289 33 18408602565140234955 15788980 27 18260263053379712981 16945 1 18334561443519845654 17349148 13 17458347420558118786 1813 80 17313107475226723005 18186145 218 18187070776453681956 18769570 83 14692576485558990995 19141452 34 18060420244222358623 19591789 44 18409165545253522315 20028762 73 18198344146874168687 20261772 1 18413107277316979539 20739085 24 18334586779732949925 20775438 99 11607941900575747625 21033648 29 18336246995056839840 21267235 1 18408611356917041466 22182313 1 18128540366344892661 23402539 116 18342167882494207542 23559900 14 18341888611205159976 335352 9 18410291389188296213 34934 24 18339917113783812133 350125 39 18409452479297339412 392239 28 18335432283058232011 469060 322 18262816085447510529 5104073 3 18340203097869581264 59755656 215 18335422313885658831 9709674 26 18412543232606106742 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.32 10.7 2.35 1.26 1.88 0.27 -0.32 -1.55 2.93 -0.35 0.07 -0.39 -0.11 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1096.825 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 3 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.34 10 0.34 12 0.28 14 0.28 16 0.34 18 0.14 19 -0.28 2 -0.68 20 0.45 22 -0.29 23 -0.14 24 0.06 25 -0.14 26 0.54 3 -0.68 4 -0.57 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.57 53 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 6 7 10 13 15 rings 6 14 19 22 23 25 26 rings 6 6 7 8 9 11 12 rings 6 8 9 14 16 18 19 rings 26 8 6 2 0 0 0 0 1 6