69716139 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 8 8 7 7 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 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 10 20 11 21 5 6 7 8 7 9 8 10 12 11 13 15 16 17 14 22 14 23 24 25 26 27 18 28 19 29 20 30 21 31 32 33 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 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 1.0586 2.4783 -1.0081 -0.6753 -2.0739 0.2139 -1.9055 0.3778 -3.3631 1.3019 1.6588 -3.0325 -4.4842 -4.3182 -3.5769 2.5751 2.2676 3.1513 3.5427 2.1889 3.6226 -2.9167 -5.4885 -5.183 -3.1102 -3.1491 -4.6404 3.0448 1.8489 4.1413 4.3082 2.1532 4.3844 2.6696 -1.178 1.0871 -1.6701 0.2688 0.5246 -1.1274 -0.8344 0.7963 1.4658 -1.4913 -1.9446 -0.0304 -1.4067 2.2771 1.4284 -2.3938 2.6903 -2.6518 3.4089 -1.8884 -3.0262 0.3838 -2.0621 2.754 2.6981 2.5393 0.6209 -2.8155 3.0356 -3.3111 4.4059 -1.7458 0.4498 0.9909 -0.0741 0.0046 -0.0279 -0.0807 0.0118 -0.0419 -0.0189 -0.1319 -0.0471 0.059 0.0286 0.0676 -0.0604 -0.6512 -0.8879 -0.3703 -0.331 0.3003 0.8106 0.09 0.0356 0.1047 0.808 -0.9765 -0.0453 -1.193 -1.7909 -0.6307 -0.7137 0.7143 1.5631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0427C8AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.2703 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.649 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18267023856249057182 10616163 171 18121782991477661207 10967382 1 18338799043048611437 1100329 8 18123474882317442657 11578080 2 17241306007046862062 11680986 33 18262245520321575827 116883 192 18053667971416916548 11963148 33 17685771719908624827 12173636 292 17689715685127787292 12403259 226 18335135350388675605 12422481 6 18192403382669806456 12553582 1 18123202207491104078 12592029 89 18265899249068705664 12633257 1 18268437832744874473 12644460 14 18337684099608492667 12788726 201 17757561750732105050 12839892 36 18051395564202647234 13009979 54 17773611433161967594 13140716 1 18336552633898794425 138480 1 18411138000721011540 14022347 108 17977676307321182322 14181834 199 18334301959076331964 14223421 5 18264492952253682731 14790565 3 17403187997558979580 14866123 147 16538205408043100179 14955137 171 17906762231446203723 15042514 8 17688869735842844130 15442244 35 18410856516938133961 15475509 35 17167869642945306059 15475509 8 17411083659065701109 15502722 9 18338237171026356462 15536298 74 18411701006081811223 15927050 60 17980200018179096806 16945 1 18195521730135653483 17492 89 18410855490710787507 17804303 29 18335425600031005663 19591789 44 17474672131557092035 20028762 73 16686555451005572495 20600515 1 18054507998290169664 20645477 70 18336822082861944895 20691752 17 17095241414819535149 20905425 154 18411990173371570068 21033648 29 17487594369675178019 21267235 1 18337963294353766259 21501502 16 18411138056523885895 21524375 3 17911246331737609132 221490 88 18336273409073827867 22182313 1 17895179022719091005 2334 1 18409449223790743623 23366157 5 18113901593403212580 23402539 116 18052808161766873846 23419403 2 17969478490653376390 23557571 272 17911238309271645278 23558518 356 18260837020588854297 23559900 14 18412819170921404403 2748010 2 18334011713955776815 3091708 16 9575725373209652802 335352 9 18193839241501795957 350125 39 18408890603470617109 43471831 8 18121215651956542850 4409770 3 17249193718781134212 5104073 3 18336554884799313739 5902787 121 18262513689405356882 59755656 215 18263363744921257685 6138700 20 18410301341772460460 7364860 26 18411983598055857054 81228 2 17765726715209979258 9709674 26 18336548304382291083 9981440 41 17977097191079035680 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 410.47 7.77 3.84 0.75 5.31 1.77 -0.01 -1.5 -0.14 -3.77 0.03 -0.4 -0.13 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 935.979 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 7 5 6 10 3 8 9 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.28 10 0.09 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.01 21 -0.01 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.62 5 0.31 6 0.36 7 0.31 8 0.36 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 10 16 18 20 rings 5 2 11 17 19 21 rings 6 3 4 5 6 7 8 rings 6 5 7 9 12 13 14 rings 21 0 0 0 0 0 0 0 1 1