44142203 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 17 8 8 8 7 6 6 6 6 6 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 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 25 25 25 26 26 27 27 28 28 28 29 29 30 30 31 21 12 25 12 14 7 14 15 7 8 10 12 9 32 11 33 34 11 16 13 18 17 14 19 22 35 36 20 37 21 38 23 39 24 40 21 41 26 27 24 42 43 28 44 45 29 46 30 47 48 49 50 31 51 31 52 53 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 6 7 10 8 12 2 1 7 5 6 9 32 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 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 -5.901 0.94 1.2048 0.6283 0.4156 -0.5769 -0.2801 -1.7563 -1.6578 -0.9284 -2.4902 0.6228 -0.6084 0.1829 1.3485 -2.1291 -3.7975 -1.5565 -0.9646 -3.4508 -4.279 2.7405 -1.9065 -1.62 2.0684 3.6314 3.143 2.2889 4.9248 4.4363 5.3273 0.3079 -2.4141 -1.4302 0.9882 1.3615 -1.495 -4.4246 -1.7777 -0.7287 -3.8264 -2.3987 -1.8895 1.8756 2.9568 3.333 2.464 1.4015 2.4623 3.1467 5.6186 4.7494 6.3342 2.5658 1.2207 -1.0663 -2.1503 -0.148 -0.146 0.6328 0.6608 1.108 -1.602 1.1371 -0.0824 -2.2135 -1.5051 0.5678 1.5321 1.5883 -2.3852 -3.5512 1.9759 2.0051 0.5778 -3.7142 -4.2938 1.4281 -0.4449 1.6092 2.9157 -0.436 1.6182 0.5954 1.5356 0.0673 1.5362 1.5907 0.0957 1.5278 1.6113 -1.9701 -4.0386 2.3063 -4.2948 -5.3283 0.9671 0.97 -1.254 2.4168 3.3885 3.3951 3.1109 -1.2321 2.4215 0.6025 0.9773 -2.2264 -2.417 2.406 1.2584 -1.0723 0.2444 -1.7035 0.6384 -0.8003 -0.4864 -1.9806 0.4221 1.4585 2.1223 1.8709 -0.4076 -1.7877 0.6614 1.9649 0.8335 1.5599 -1.5469 -0.3179 -3.0818 1.8859 0.7117 -3.2553 1.3635 0.1893 0.5153 0.0429 -2.3432 -2.276 2.2864 3.1125 2.7506 -1.2934 -2.7679 1.604 2.9307 -2.3215 -0.127 -4.0569 -2.6338 2.5468 0.4532 -3.6889 -2.2863 -3.9047 1.6175 -0.4711 0.1084 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A18E7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.0581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17988918955301068959 11115154 58 17691097746134026823 11578080 2 17127933284147547128 11763715 3 17764027265223092818 1200032 147 16055213268181995257 12156800 1 18126868181342994887 12597179 24 17846502508516615303 12633257 1 18264752325803253674 12788726 201 17904782302988638439 14028597 1 17030525474684463259 14251757 17 15267066887002753024 14468879 13 17060330860002420568 14713325 29 17845933056035358034 14955137 171 17386014914438410468 16090146 7 18115014324956909903 17980427 23 17894634734388157257 20567600 347 17560236912557270185 20691752 17 17844550815232291073 21033648 29 18189033348928428776 23419403 2 16125883449653218607 23559900 14 17757294586960717277 27425 322 18201432575676986361 35225 105 18194989519337010179 376196 1 16772655625364007456 4058900 60 18056197978085899513 469060 322 15575265622780726690 5845 1 9914853761776706891 59444896 2 17969799664229315143 59755656 215 16558461981613511297 6669772 16 17916587527165436974 6786 2 18059024890836430107 9981440 41 17275098431885567358 9999458 23 17984981484129765483 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 617.25 8.18 4.14 3.05 1.97 4.91 2.01 -7.99 -3.71 -4.11 0.72 1.95 -1.1 -2.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1365.59 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 28 19 9 15 26 23 24 22 2 12 18 16 11 3 25 4 13 8 6 20 7 21 5 10 14 27 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.18 10 -0.14 11 -0.14 12 0.66 13 0.09 14 0.54 15 0.44 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 0.18 22 -0.14 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.66 51 0.15 52 0.15 53 0.15 6 0.2 7 0.44 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 5 6 7 8 9 11 rings 6 10 13 18 19 23 24 rings 6 22 26 27 29 30 31 rings 6 5 6 7 10 13 14 rings 6 9 11 16 17 20 21 rings 31 2 2 0 0 0 0 0 1 1