4330531 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 8 8 8 8 8 7 7 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 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 17 17 17 18 18 20 20 21 21 22 22 22 23 24 24 25 25 26 27 18 19 8 39 16 19 26 43 10 12 16 15 23 9 17 19 11 13 13 15 16 18 14 28 29 30 15 20 22 31 32 33 34 21 35 23 24 36 37 38 25 26 40 27 41 27 42 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 8 2 9 17 19 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 32 33 34 35 36 37 38 39 40 41 42 43 -5.1272 -3.1789 -1.9583 -5.6402 7.5485 -0.3951 2.0237 -3.5469 -2.4539 -0.1017 -2.7658 0.8401 -1.0643 1.9046 1.3463 -1.6821 -3.8182 -4.185 -4.847 3.2746 4.0383 -4.8974 3.3684 5.4412 4.1456 6.1894 5.5415 0.8577 0.8542 -0.8299 -4.1158 -2.9062 -4.4812 -4.3175 3.7445 -5.8848 -4.6841 -4.9699 -2.9536 5.9567 3.6647 6.1087 7.9015 -0.6679 2.2567 -3.407 1.3699 0.6603 -1.7072 0.953 1.1724 0.1395 -0.3551 -1.1668 -2.5168 0.5696 -1.471 -0.2021 -2.212 1.7182 -1.6189 0.6417 -1.5842 -0.4066 2.7814 0.8484 -0.4563 2.0005 0.7164 1.9441 -3.095 -3.1795 1.6274 0.9168 2.1754 -1.837 -2.5332 -2.5621 2.3644 3.5817 3.2458 1.8934 -1.4139 2.976 2.8701 1.5656 0.4153 0.8748 -0.1901 1.2056 0.0479 -0.0753 0.0557 0.0187 0.0097 -0.0086 -0.0688 -0.1115 0.0294 -0.0603 -0.0004 -0.1161 -1.3854 -0.1273 0.6114 -0.0641 -0.0072 -1.3628 0.0523 -0.0079 0.1085 0.0492 0.1075 -1.0402 0.7589 0.0666 -2.0729 -1.7905 -1.1587 0.4604 -0.1104 -1.1439 -0.6478 -2.3529 1.7488 -0.0532 0.1547 0.1526 0.0917 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0042142300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.913 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114185220169302649 10165383 225 18342461426803864697 10411042 1 17763181745477980607 11578080 2 17097474432931217751 11595378 159 17095792244396729460 12107183 9 18118954798869191714 12236239 1 18060701684691455514 12390115 104 18272103677256967217 12403259 118 17313111817465234493 12403259 415 18262523589436505269 12788726 201 17131560418367821952 13402501 40 18409164398560824260 13631057 29 18270395122451376055 13785724 45 17906167357539987242 14790565 3 18411986857714599128 15042514 8 18120939670655369939 15183329 4 18410288121330048208 15196674 1 18411700989239682054 15927050 60 18409166628229866226 17844677 252 18338523066125989760 18608769 82 18339645663145258667 19611394 137 17898303942029033035 20281389 69 18334011701245305376 20645477 56 18410857672258008275 21033648 144 18115579336831731013 21033648 29 18337095813580416049 21236236 1 18341330088962139783 21267235 1 18338805618955031282 21279426 13 18341618075610340446 21315764 268 18337949116418730924 21421861 104 17895744090371399386 21709351 56 18411976996844357708 21756936 100 18202559587958467085 21859007 373 17679008306094446412 23227448 37 18411980294920246583 23559900 14 18202280329971072704 2838139 119 18410284826948052012 335352 9 18412265035142824886 350125 39 18338800125248325833 3545911 37 18413109476625032736 4073 2 18115311215283026138 4214541 1 18411418449084506856 5104073 3 18334298634508323531 59755656 215 18341618097095466566 59755656 520 17313383461298799418 6327066 14 18189043210600193005 633830 44 17843971343082338421 7808743 9 18411134766204637906 9981440 41 18334860536527011547 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.34 15.16 2.95 0.83 12.62 0.67 0.08 -8.79 -0.75 -2.18 0.44 -1.03 -0.41 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1176.442 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.43 10 0.08 11 -0.12 12 0.44 13 -0.15 14 -0.14 15 0.34 16 0.62 18 0.42 19 0.66 2 -0.68 20 -0.15 23 0.31 24 -0.15 25 -0.15 26 0.08 27 -0.15 3 -0.57 30 0.15 35 0.15 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.45 5 -0.53 6 -0.47 7 -0.62 8 0.48 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 6 10 12 14 15 rings 6 1 8 9 11 18 19 rings 6 21 23 24 25 26 27 rings 6 6 9 10 11 13 16 rings 6 7 14 15 20 21 23 rings 27 1 0 1 0 0 0 0 1 3