5319108 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 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 14 14 15 16 17 17 19 19 20 13 18 15 26 16 27 20 28 21 29 22 30 18 23 31 23 11 13 14 12 15 17 18 16 19 23 20 21 22 24 21 25 22 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 2 1 1 2 1 1 2 1 1 1 1 2 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 -0.875 1.3162 -3.5848 3.8592 -4.8969 4.9216 0.9838 -0.8013 -0.7361 -0.7023 0.7603 1.3394 -1.4787 -1.3978 1.6339 -2.8759 2.7337 0.4994 -2.7983 3.0222 -3.5367 3.5717 -0.9575 3.1778 -3.3407 1.8272 -2.9558 3.3698 -5.2407 5.3463 -0.501 2.4363 -2.2923 2.3039 -1.8889 -0.1365 0.6451 3.7562 -3.0985 -3.2915 -0.0004 0.129 1.4102 1.1606 -1.2206 -0.9748 1.1411 1.5767 2.6319 -1.2606 -0.809 -0.0807 0.4662 -2.6034 2.5694 -2.2058 -2.7243 3.0462 -2.6762 0.7737 -0.2303 -4.0323 0.0081 -0.0438 -0.0017 -0.0249 -0.0264 0.0024 0.025 1.2378 -1.026 -0.0143 -0.0096 0.0038 -0.0057 -0.0272 -0.0186 -0.0096 0.0084 0.0133 -0.0315 -0.0142 -0.0227 -0.0006 -0.0219 0.0185 -0.0402 -0.751 0.0068 0.2664 -0.019 -0.0053 1.2273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005129C400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.5704 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.025 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16537358789096466023 10616163 171 18267026239971269566 10693767 8 18129076988872151903 10906281 52 18269293363969862516 10967382 1 18410855473023613196 1100329 8 18266740357999287201 11578080 2 16770412866524883283 11680986 33 18121780800996763697 12011746 2 18411138051806984277 12403814 3 17530960293611485044 12553582 1 18410566327594157452 12838862 33 18338778096419587084 13132413 78 18412826897483349372 13140716 1 17977950416381092113 138480 1 17690280404655245839 14178342 30 18052519248048627464 14223421 5 17977949312505860040 14790565 3 18339091392851633560 15196674 1 18410856516690129612 16945 1 18266739275736139205 193761 8 17978510067757470709 19591789 44 18338516330994550055 19930381 70 18338797784639264807 20028762 73 18129943498635155663 20510252 161 18271244915441586984 20739085 24 18048908232556668841 20905425 154 17765152765592449703 21197605 99 17978525444775177755 21267235 1 18410583889404142470 21421861 104 17540259739721096609 21501502 16 17978228588454131341 2334 1 18410855434464021965 23366157 5 17753884227887384124 23402539 116 18343010073761627860 23558518 356 17611180855284291498 23559900 14 18342458158597665012 238 59 17830128568876841765 2748010 2 18338798914188958677 335352 9 18410855503099109605 34934 24 18338229470677560930 350125 39 18049729812586693539 5104073 3 18338797818940715496 589210 1 18050849123844872961 6138700 20 18194967340200382886 69090 78 18411979187035052559 7364860 26 18268991071271149200 7832392 63 18268144434675095566 8809292 202 18263082287145482570 9709674 26 18340491182917446102 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.51 6.77 3.76 0.67 0.82 0.06 -0.03 -0.59 0.05 -0.24 -0.02 -0.08 0.28 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 958.542 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.23 12 0.09 13 0.08 14 0.09 15 0.08 16 0.08 17 -0.15 18 0.63 19 -0.15 2 -0.53 20 0.08 21 0.08 22 0.08 23 0.63 24 0.15 25 0.15 26 0.45 27 0.45 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.5 4 -0.53 5 -0.53 6 -0.53 7 -0.57 8 -0.65 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 23 anion 6 1 10 11 12 13 18 rings 6 10 13 14 16 19 21 rings 6 11 12 15 17 20 22 rings 23 0 0 0 0 0 0 0 1 572