54692218 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 8 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 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 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 13 13 13 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 28 28 28 29 29 29 30 30 30 7 12 14 16 43 27 28 25 29 7 14 34 9 13 9 10 11 31 32 33 12 15 14 16 17 35 36 37 18 38 20 19 39 19 40 41 21 42 22 44 23 24 25 45 26 46 27 27 47 30 48 49 50 51 52 53 54 55 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 7 1 6 9 13 3 1 8 9 10 11 31 3 1 11 8 14 16 3 20 1 1 20 16 42 21 44 22 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 -4.9449 -3.6119 -1.1173 6.4878 4.2095 -4.5614 -4.5194 -2.1625 -3.1179 -2.628 -2.1841 -3.9865 -5.5368 -3.4967 -1.7207 -1.0732 -4.4263 -2.1635 -3.5143 0.2446 1.3934 2.7266 2.8449 3.8698 4.1066 5.1316 5.2499 7.2925 2.9924 8.216 -1.2004 -2.8366 -3.0774 -5.4699 -5.3171 -5.5519 -6.5512 -0.6638 -5.4777 -1.4546 -3.857 0.309 -1.9897 1.3847 1.9482 3.7966 6.0134 6.6697 7.8819 3.2628 2.366 2.4564 8.8483 7.6387 8.8573 -0.8443 2.8859 3.0303 -0.4633 -2.0314 1.4814 0.3334 0.0112 0.1655 -1.1663 1.2819 -1.5117 0.5461 1.9615 -1.9038 1.8514 -2.591 -2.9792 -3.3231 1.2727 1.7931 1.1994 -0.15 1.986 -0.7125 1.4234 0.0742 0.1053 -2.7649 -0.9611 -0.228 1.0307 -0.7265 1.8961 1.45 -0.3116 0.642 -1.653 -2.8655 -3.5495 -4.1615 0.3645 3.4446 2.7231 -0.7512 3.0392 2.0467 0.4968 0.9271 -3.7906 -2.3783 -2.8234 -1.3705 -1.7966 -0.5555 -0.6789 1.0609 1.2163 -0.0028 -0.2822 -0.4802 -1.3943 -0.8074 -1.9888 0.0179 0.0087 0.0404 -2.5171 0.2587 0.7898 0.4981 0.8093 1.5603 1.5686 0.3106 0.7747 0.5702 0.2369 0.7102 0.0433 0.5169 0.1834 -1.0341 -0.4059 -1.5834 -1.2644 -2.6033 -2.6286 -0.2958 -3.0953 -3.1991 -2.112 0.7933 0.8235 2.1535 2.1681 -0.2676 1.1557 1.3385 0.1712 0.9702 0.6374 -1.8481 -0.6133 -0.6784 -1.2172 0.5477 -0.7887 -1.9929 -2.3709 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342897A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.6299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 52.237 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18041271081716195821 10369192 42 13840274662683915128 105312 117 17314486207305747239 10835480 77 18337096986243735196 11135926 11 18262238816479221226 11315621 136 18262525909188596740 11578080 2 17535729817188981949 12760667 363 18060419131382729905 12788726 201 18270951341642185129 13402501 40 18336828713948812130 13782708 43 17418096520954227300 14251740 79 18260546753550429555 14790565 3 17834397813619577777 14931854 50 18338507552139517254 15064986 266 18341901800396020825 15082195 135 18044100275058087012 15183329 4 18333727992959051106 15351339 4 18261662689091460971 15361156 5 18202289078424290012 15799311 1 18337411386639450120 15880784 105 16630233805596103768 18927931 339 18202004343350636717 19958102 18 18188196607435293733 20721686 56 18130228156108552422 23466295 7 17897455101998874275 23559900 14 18338507651161706872 25025965 108 17630870635122836670 25269216 80 16878230865333936467 3004659 81 18335412478943079920 3383291 50 18342728663584719787 354706 132 18188219689132861780 395649 100 18408329870152609838 4015057 19 18200018659800880025 4058900 60 17825371996235281893 4073 2 18411702093246861056 44802255 64 17240479178724867951 469060 322 16660659474554657587 484985 159 18408610288171980915 484989 97 18338529646585566994 5104073 3 18343860031200942712 5109719 28 17344898832686701432 5309563 4 18196376042112851267 70634741 139 18115034142310007852 9709674 26 18342176644026914160 9862886 166 18333730243210872778 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.06 17.02 3.5 1.56 29.95 1.33 0.71 3.47 7.65 -3.24 -1.89 -1.51 0.03 2.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1271.656 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.9 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 23 18 9 30 4 15 29 12 20 22 10 19 28 21 2 16 6 27 14 11 5 25 7 24 8 17 3 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.36 10 -0.14 11 -0.12 12 0.08 14 0.62 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.28 29 0.28 3 -0.53 34 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.45 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.73 7 0.58 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 6 1 7 8 9 10 12 rings 6 10 12 15 17 18 19 rings 6 22 23 24 25 26 27 rings 6 6 7 8 9 11 14 rings 30 2 0 2 2 2 0 0 1 5