70484934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 7 8 15 23 15 16 24 16 8 9 12 10 15 17 11 10 19 18 13 20 14 21 14 16 22 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 7 1 10 15 17 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 1.1998 4.6191 2.9733 -4.6309 -3.7259 0.1294 2.4591 0.0888 1.403 2.5007 -1.1302 -1.0603 -2.3117 -2.2769 3.3424 -3.5796 2.8296 3.4585 1.4436 -1.1449 -1.0523 -3.1726 5.2156 -5.4808 0.8218 0.9077 1.3592 -0.0118 1.9965 -1.2858 0.1503 0.0788 -1.9882 -1.3008 0.7619 -1.9614 0.0832 -1.2773 0.8704 0.7955 0.2987 -1.8138 -3.041 1.8242 -3.0226 -1.8448 1.3754 0.4781 0.5877 0.1583 -1.3527 -0.3074 0.2531 -0.0063 0.6724 0.2956 -0.013 0.3103 0.2964 -0.3036 0.0005 -0.2989 -0.2953 0.003 1.6927 0.3302 -0.2647 0.5295 -0.5413 -0.5357 -0.4645 -0.3032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043383C600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.9332 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.824 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18336831879370701352 10608611 8 18338511941928467673 10980938 120 18340204098676205283 11471102 20 18411975832422799887 11543360 7 15123215680606844777 12173636 292 18412821391609199399 12491281 212 18409732880326134187 12644460 14 18115028489769095570 13380535 21 18412269436556212915 13380535 76 18410854369206942907 13705890 14 14692563351337638836 14252887 29 10953734483228882168 14325111 11 18340764849891019219 14415576 193 18338798897088106831 14897335 6 18411697690446257946 15196674 1 18340765949323616595 15536298 74 18343302526949345758 15775835 57 18411419518341427014 16945 1 18197488734841939851 18186145 218 18265333911108205783 200 152 12679469685544048916 20233049 118 18342454859413948520 20523700 14 18413107285833074102 20645476 183 18336549412093385486 20645477 70 18341611452021988879 21501502 16 18411128139144258211 21524375 3 18335417984537051074 22854114 111 18261112928665716818 22926399 65 18342740753832670896 231179 274 17749381551212914380 23402539 116 18201431528406001388 23402655 69 18201146664620856029 23463225 33 18337948983005394667 23559900 14 18056758737273943334 25 1 18411697668897516522 2748010 2 18341898493344847751 449060 62 18412826858833729955 474 4 17822295716517448188 4990 188 17561088003107684756 5104073 3 18410854313772931851 537710 114 18341894086871620689 57096353 35 18272358785640412069 58051976 378 18412543223514836813 633830 44 18198624333343813991 7364860 26 18270963428107611782 76465 3 10015582770481151005 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.93 7.38 1.95 0.77 1.26 0.51 -0.1 -3.66 -0.56 0.07 -0.14 -0.36 -0.12 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 655.68 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 161.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 10 -0.29 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 0.66 16 0.63 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.5 24 0.5 3 -0.57 4 -0.65 5 -0.57 6 0.03 7 0.48 8 0.08 9 -0.18 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 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 3 15 anion 3 4 5 16 anion 6 1 6 7 8 9 10 rings 6 6 8 11 12 13 14 rings 16 1 0 1 0 0 0 0 1 1