40454988 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 8 8 8 7 7 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 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 13 15 16 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 24 8 15 24 14 6 7 8 9 14 35 10 25 26 11 27 28 9 12 29 30 31 32 33 34 15 36 14 17 18 21 19 20 22 19 37 20 38 39 40 23 41 42 43 44 24 45 46 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 9 5 8 12 15 36 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 2.0151 0.6136 -0.4177 2.3725 0.1339 2.8734 2.3082 1.9811 1.4827 1.7504 3.5976 2.2975 -2.1694 -0.7387 1.9013 -4.8546 -3.1679 -2.5136 -4.5105 -3.8563 2.7146 -6.2905 1.8727 0.6047 3.3711 3.6251 1.4728 2.1061 1.1947 1.041 2.152 4.4403 3.8488 3.5207 -0.2312 3.3593 -2.9193 -1.7705 -5.2794 -4.1123 3.7816 -6.6429 -6.4376 -6.9136 2.1544 -0.3596 1.7104 -2.8797 2.0631 2.0616 -0.1887 3.4243 1.5322 1.3132 -0.0663 4.4372 0.8375 -1.1346 0.5618 0.8895 -2.529 -0.0549 1.3825 -0.5671 1.0742 -0.8755 -3.6384 -0.3842 -4.7415 -4.2276 3.5306 3.6077 0.8359 2.3577 4.3417 4.3116 5.4538 1.5366 0.0095 0.4404 -1.1277 -0.978 2.264 -1.2135 1.7215 -1.7525 -3.6585 0.1 -1.4655 -0.0493 -5.781 -4.6647 1.9608 0.019 0.549 -0.3156 0.3629 -0.1992 -1.6771 0.795 0.5394 -0.2849 -2.0634 0.5179 0.1452 0.3785 0.2752 -0.2919 0.67 -0.5983 0.4515 -0.8168 0.2694 -0.5253 -0.0086 -0.1525 0.7714 -0.9742 -1.7869 -2.3696 -1.2232 0.539 -0.2287 -2.0418 -1.399 -3.0806 0.2459 0.6993 1.2552 -1.0553 0.8648 -1.4055 0.4427 -1.4414 -0.6209 0.311 -0.0935 -0.3665 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02694B4C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18338220636869057480 11045515 52 17684656424053495638 12107183 9 17839186208692081153 12553582 1 18052250700665664075 12730499 353 18263373628221202419 12788726 201 17181377993226975595 13004483 165 17326612501361811786 13533116 47 18412823561227423747 13836976 161 18334010609843505878 138480 1 18266737987198523171 13955234 65 18409169913540925571 14790565 3 17833554870653011977 14863182 85 18410005529556521274 15842332 3 18058746688846163505 17492 89 18340200788011073379 1813 80 17972315114267298011 18681886 176 18410566323488925850 19319366 153 18198898296348818839 19591789 44 18122354741592452738 20600515 1 17268910182543723376 20645477 70 18334005078368636403 21304303 94 18270132312964340230 21452121 199 18045778988377969402 2255824 54 18410855455922904394 23366157 5 18335419024388752123 23559900 14 18336819789496822571 238 59 18337402615941763514 23929065 36 16828670623467651304 3060560 45 18261958556508828644 3421961 26 18269546153113289003 4409770 3 17472696304951426786 46194498 28 17894912876238196607 59682541 52 18122876830355571045 6025842 7 18409443709274411743 6443956 14 18192707834871840491 7097593 13 18128251178076513771 81228 2 17107348979599083770 9709674 26 18335983069854408675 9981440 41 18193831767974001161 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.34 8.69 5.77 1.21 16.85 3.89 -0.27 -0.63 -2.03 -8.38 -0.03 -0.94 -0.62 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 982.153 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 35 55 22 50 52 42 53 34 54 18 24 8 60 38 49 16 57 28 48 20 45 58 32 25 59 47 19 40 9 26 15 33 11 41 51 44 56 43 14 27 46 4 29 37 39 12 31 5 10 23 2 17 36 7 3 21 13 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 12 -0.11 13 0.09 14 0.54 15 0.09 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 -0.01 3 -0.57 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.54 6 0.3 7 0.3 8 0.62 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 2 15 21 23 24 rings 6 13 16 17 18 19 20 rings 24 0 0 0 1 1 0 0 1 5