5841742 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 54 55 8 7 7 7 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 1 1 2 2 2 3 4 4 5 6 6 6 7 7 8 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 26 26 27 27 28 29 29 29 30 31 31 31 21 3 8 40 13 5 9 19 7 8 15 9 16 11 12 13 14 20 12 32 33 21 22 23 34 35 36 37 38 39 18 19 29 25 31 26 27 41 24 24 42 28 43 44 30 45 30 46 28 47 51 48 49 50 52 53 54 55 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 3 -1 2 13 21 10 2 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 54 55 -3.4072 -2.0497 -2.9048 3.4287 4.0512 0.1542 1.5182 -0.7134 2.062 -5.2512 -0.1224 1.2417 -4.1103 -6.4999 -0.4274 2.4004 5.9615 7.3254 5.4229 -5.1105 -4.3392 -6.6846 -7.5954 -5.6914 8.1462 6.239 -6.2102 -7.4502 5.0818 7.603 7.9317 -0.7289 1.6551 0.3135 -1.0611 -1.0156 3.4021 2.5221 1.9876 -2.3441 -4.1515 -7.675 -8.5734 -5.8517 9.2111 5.8263 -6.0971 5.5771 4.8005 4.1647 -8.3041 8.242 8.9689 7.3849 7.939 2.2845 0.802 -0.2497 0.2676 0.0859 1.8168 1.6836 0.6926 0.4224 -0.8889 -0.5724 -0.7055 0.0532 -0.3945 3.1706 2.8922 -1.33 -1.4633 -0.0694 -2.2407 1.4959 1.0131 -1.2674 1.9049 -0.3354 1.059 -3.0975 -2.6128 -2.5402 0.9257 -2.8022 -1.4761 -1.6926 3.9468 3.1611 3.5008 2.6928 3.2901 3.6666 1.6426 -2.64 1.3329 -0.9097 2.9418 -0.4216 2.0459 -4.1457 -3.3946 -2.812 -2.3863 -3.2816 1.8038 -2.7136 -3.3308 -3.4082 0.1437 -0.5089 -0.5392 0.5333 -0.5388 -0.2333 0.0262 -0.2573 0.2704 -0.1222 -0.0043 0.2552 -0.1845 0.2878 -0.4967 0.0435 -0.0313 0.2286 -0.2755 -0.4591 0.1918 0.6478 0.3545 0.6089 0.2434 -0.2614 -0.3878 0.0179 -0.0464 -0.0017 0.4952 -0.0069 0.4457 -0.7017 -1.3899 0.3655 0.435 -0.9694 0.6997 -0.9921 -0.7781 0.9575 0.6691 0.8797 0.4429 -0.4531 -0.65 -0.5188 0.9761 -0.6239 0.0724 0.009 0.8378 1.283 -0.4166 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0059234E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.353 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18340206302511814969 10299344 5 18408605859601632098 10319926 262 18201709653213191665 10411042 1 18409446981876558548 10625338 86 14908180837552009114 10939801 23 18271805787368873614 11135926 11 18334570197170116735 11315181 36 18409730673625540913 11524674 6 16702300170068241743 117089 54 17973448990804817595 11963148 33 18336257951561051674 11991303 11 14562825377385840874 12166972 35 18342740758027918609 125118 31 9799688208413008106 12522641 126 18042131023783517372 13248334 5 18048598415275972788 1361 4 18339080393909646582 13685833 64 18411982472790295168 13690498 29 18113328705180630333 13811026 1 18342457011150274870 13885169 127 18411700972138765329 14040222 275 18188793681679445924 14178184 131 18130784624803583559 14251764 18 18343584044812218044 14394314 77 18336267838691136057 14556957 393 15285645343778073279 14849402 71 18339928241607285008 15183329 4 17603300457959023626 15198563 99 16226320417903602694 15352257 5 18410573985378798194 18335252 98 18410573999033281184 18608769 82 18411979148511988440 18681886 176 18341045315429388697 19841028 212 18267022761734263914 21130935 74 18342175532274222794 21197605 99 18412545397718413038 21267235 1 18409450314844480961 21315759 40 18333737909495465516 23522609 53 18119842215821349157 23559900 14 18338792438201488521 23569943 247 18118400644935290690 24771750 20 18045507662942704108 25025965 108 18130213970059070015 3383291 50 18261110820074860275 397830 11 16414617410694298434 4073 2 18188776179117956914 44389302 135 18267013965841832042 4461854 278 18130515244296834639 5104073 3 18059859506388260465 54039377 194 18334861671410999659 6691757 9 15913322516482429103 9831232 110 18198911314833154142 99344 41 18411700950369114358 9962374 69 18199460129658508399 999808 66 18114190756746313235 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 612.17 26.98 3.34 0.71 12.14 0.33 -0.01 17.87 -2.73 -1.51 0.12 -0.15 -0.01 -1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1348.785 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 30 16 12 25 21 35 14 20 27 33 26 17 11 15 3 5 28 10 4 24 22 7 29 31 18 9 1 19 34 23 13 6 8 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.09 11 -0.15 12 -0.15 13 0.36 14 0.03 15 0.14 16 0.14 17 -0.14 18 -0.14 19 0.18 2 -0.46 20 -0.15 21 0.56 22 -0.18 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.49 30 -0.15 31 0.14 32 0.15 33 0.15 4 -0.18 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.18 51 0.15 52 0.15 6 -0.14 7 -0.14 8 0.1 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 10 13 14 21 22 24 rings 6 10 14 20 23 27 28 rings 6 17 18 19 25 26 30 rings 6 6 7 8 9 11 12 rings 31 0 0 0 1 1 0 0 1 2