52988261 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 8 7 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 2 2 2 3 3 3 4 4 4 6 6 6 7 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 5 3 14 21 5 9 15 5 7 10 7 8 12 16 11 13 17 18 19 11 20 22 23 24 25 26 27 28 29 30 31 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 2 5 9 15 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 1.7199 3.354 2.5571 0.0287 1.4233 -2.263 -0.9254 -2.6463 3.4454 -0.3547 -1.6922 -3.2667 -4.0725 2.6927 2.1697 -0.6281 2.8555 4.2371 3.9195 0.3503 4.2638 -1.9754 -4.0297 -3.7472 -2.8039 -4.4282 -4.7068 -4.2025 2.5452 3.3166 1.7275 1.4363 0.2305 -0.5238 0.0484 0.3886 0.7313 1.0585 -0.6061 -0.9701 -1.289 -1.6162 1.8301 -0.9808 0.2624 -1.4275 2.1021 -1.5036 -1.6436 -0.1187 -2.1047 -0.2164 -2.6633 1.7474 1.8017 2.8177 -0.5641 -0.6217 -2.0673 -0.7434 0.8164 0.7764 -1.1771 0.9218 -0.0476 -0.3303 -0.5642 0.0153 -0.2077 0.1159 -1.2017 -0.2297 -0.0065 0.1421 0.3534 2.2162 0.4301 -0.2808 -1.9553 -0.8558 -1.7037 -0.3554 1.0369 0.0613 -0.6387 1.1255 0.0376 1.3012 -0.4635 0.4096 2.6236 2.925 2.1709 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0328896500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18187645859758266611 10608611 8 18130784551303075744 10922523 26 18272095963237442383 11132069 177 18413671318608792931 12032990 46 18337685190873343247 12251169 10 18335136531098291986 124424 183 17417811682617060458 12500047 106 18201715133201103222 12507560 40 18131066030896292616 12932764 1 17418376917134413454 13296908 3 18273496758188672470 13380535 76 18337393717492011071 13581323 91 18413387665608929015 14144814 61 18113617880437330286 14178342 30 18335127670544214226 14325111 11 18410300198329873797 15219456 202 17846776299949515410 15375462 189 17167860829514268504 16945 1 18187081719924870095 17804303 29 18271249300988187974 18186145 218 16128657448580580156 19049666 15 17916868997931115242 19422 9 17603872178203754554 19786989 88 15697998565186356612 20361792 2 16950552290474924574 20510252 161 18344150289047909577 20559304 39 18335708290087809260 20645477 70 14490463188472615386 20715346 28 18131348605131449478 21501925 9 18334571386453538197 21639500 275 15410315741651506352 22096605 113 16271342184977106400 22445834 79 17749380468828564338 2255824 54 17168434869110009052 22892500 29 17274811412264410536 23402539 116 18341886416529509271 23463225 33 18260834786725974887 23557571 272 18059570325743990827 23559900 14 18272090440510606870 23598291 2 17676783006012712420 2748010 2 18267315222751221959 3248919 1 18408881862557788959 3286 77 17346324786284511615 369184 2 17203889669187356775 43471831 8 18261110721359066755 474 4 16807590614925412852 5374978 207 18337110176414569489 57812782 119 17988924444311380295 69090 78 17775562061537664703 7364860 26 18268158732753346476 74978 22 18040722505789017166 77492 1 17530965773905098368 8030462 33 16660366982480241524 90316 7 17895465930344712117 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 277.26 6.65 1.61 1.24 0.26 0.08 -0.58 -0.33 -0.99 1.06 0.16 -1.57 0.23 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 565.414 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 163.6 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 2 25 10 40 9 34 28 45 14 41 31 5 24 46 35 33 22 39 37 29 3 19 44 18 42 32 23 4 30 21 7 43 15 11 20 1 13 12 38 16 8 36 26 6 17 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 -0.15 11 -0.15 12 0.14 13 0.14 14 0.27 16 0.15 2 -0.9 20 0.15 21 0.36 22 0.15 3 0.33 4 0.09 5 0.42 6 -0.14 7 -0.15 8 -0.14 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 acceptor 1 2 cation 1 2 donor 6 4 6 7 8 10 11 rings 14 1 0 1 0 0 0 0 1 9