152427 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 7 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 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 11 27 13 28 5 9 10 5 6 14 15 16 17 7 8 11 18 12 19 20 21 22 23 24 25 13 13 26 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -3.0475 -4.0983 3.6346 1.346 2.2324 -0.1021 -0.9118 -0.621 4.1245 4.4532 -2.2578 -1.967 -2.7854 1.6292 1.4657 2.1086 1.8925 -0.4975 0.0076 3.7021 3.9283 5.2083 5.4954 4.4313 4.1084 -2.3717 -2.513 -4.513 1.9386 -0.5199 0.3621 -0.0839 0.2348 -0.1964 0.9334 -1.4294 -0.8982 0.7689 0.8289 -1.534 -0.4049 -1.0282 0.6881 -0.5335 1.1819 1.8941 -2.3151 -1.1001 -1.7527 -0.8469 0.9153 0.0301 1.7291 -2.4978 2.6991 0.3569 -0.1605 0.5999 -0.0085 -0.8191 0.3874 -0.4431 -0.476 -0.0641 -0.5658 1.1329 -0.1255 0.2865 0.2557 -1.2979 -1.5911 1.1631 0.8274 -0.7716 -0.0339 -1.5544 0.0922 -0.7279 0.8277 1.9423 1.5326 0.5833 -0.4467 0.5219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002536B00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.2567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.301 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18343017783549956556 11132069 177 18409447002939236782 12119455 92 17489588939633712439 12251169 10 18335419110108522556 124424 183 18060416885515377412 12507560 40 18342455937613893084 12932764 1 17775001327940030454 13024252 1 13190334665314453959 13296909 8 18333729113492153325 13581323 91 18261114092686152758 14144814 61 18186798067594886570 14325111 11 18410575059151744620 15219456 202 18200879482788988822 16945 1 18335435590204089959 18186145 218 16845574227622309004 190213 19 17749106699339589502 19026448 4 18272370862982972446 19422 9 17603588521636728610 20279233 1 18201719565923824806 20510252 161 18341897368137042209 20528008 55 18342736338273929238 20645464 45 18202007616126168119 20645477 56 18343297098099991208 20645477 70 13334724739939968808 23402539 116 18411129269332255903 23559900 14 18340208488823794006 2748010 2 18118981191464109919 42 15 18334860506751837954 43471831 8 18040993999325646411 449060 50 18272086145559414232 69090 78 18131067155903898559 77492 1 17167869681373092478 90316 7 17676481709878287068 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 250.81 7.99 1.46 0.86 6.02 0.07 0.05 0.79 1.78 -0.95 0 0.48 0.03 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 509.359 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 3 8 6 7 5 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.53 10 0.27 11 0.08 12 -0.15 13 0.08 18 0.15 19 0.15 2 -0.53 26 0.15 27 0.45 28 0.45 3 -0.81 4 0.14 5 0.27 6 -0.14 7 -0.15 8 -0.15 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 donor 1 2 donor 1 3 cation 6 6 7 8 11 12 13 rings 13 0 0 0 0 0 0 0 1 18