3830167 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 35 16 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 2 2 3 4 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 5 6 8 21 15 17 9 10 13 14 37 11 29 30 12 31 32 12 33 34 35 36 14 15 17 16 18 19 18 20 22 38 23 39 24 25 23 40 41 26 42 27 43 28 44 28 45 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 34 35 36 37 38 39 40 41 42 43 44 45 -7.2677 -1.1884 2.8451 1.5899 -1.1597 -0.7126 0.2542 -0.4479 -0.066 -0.5005 -1.3022 -1.0986 1.1415 0.886 2.5508 3.5932 1.8904 3.2768 4.9162 4.2768 -2.8617 5.9117 5.5926 -3.7144 -3.2859 -5.0341 -4.6057 -5.4797 -0.2708 0.7661 0.1347 -1.2904 -2.2067 -1.3968 -0.3817 -2.0252 -1.0335 5.1926 4.0515 6.9368 6.369 -3.3841 -2.6292 -5.7019 -4.9382 -0.2913 1.7763 -2.5432 2.5554 3.1015 1.569 -2.0118 0.6712 -2.8081 -2.46 -3.6009 -3.7936 -0.9834 0.3091 -1.3749 -0.3272 1.3912 1.0056 -0.6808 1.9848 1.2072 0.2967 1.6272 1.7258 0.2545 1.2769 -0.1942 0.3168 -2.1873 -3.4832 -2.5831 -1.745 -3.0071 -4.5449 -4.6041 -4.0313 -0.1233 -1.7108 3.0285 0.0197 2.3864 2.4677 -0.1402 1.684 -0.9396 -0.0375 -0.2718 -0.3243 0.6889 0.318 -1.6265 0.2404 0.7688 1.42 -0.9247 1.0065 -0.4872 0.2286 0.4713 -0.0904 -0.1183 0.4557 0.1449 -0.4128 0.1146 -0.2074 -0.4423 -0.179 0.7512 -1.1167 0.8021 -1.0658 -0.1063 2.2984 1.65 -1.808 -1.1554 1.1862 1.5501 -0.6652 -1.017 1.0611 -0.6218 0.3165 -0.6708 -0.2026 1.4714 -1.8841 1.5569 -1.7838 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003A719700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18337963277596130854 108634 29 18341059570731831606 1100329 8 18265614462503787629 11421498 54 17346041048361047251 11578080 2 16771808095473077418 12156800 1 17901418836658173255 12236239 1 17775569710573907233 12788726 201 17417537916832652112 13140716 1 18266450104700488312 13402501 40 18408606985046607131 13583140 156 16732982050367481880 1361 2 18409169913367105369 13692114 37 18128803299995882203 14787075 74 18342173353923956657 14790565 3 18340492170680971737 14840074 17 18113340816719451141 15209289 33 18343016675327055405 17980427 23 12973892472818722959 18608769 82 18337674239081531795 19319366 153 18187357723029590178 19591789 44 18339078164261762162 20028762 73 18272083847341032711 21033648 29 18261656134644695813 21133410 90 17129873961659196139 21197605 99 18340773757986292915 21344244 181 17917161523927978574 21360443 126 18187644768931778871 21421861 104 17906178347975221105 21521721 280 18411141355032610281 23516275 137 17416993693290680063 23559900 14 18198897196516009432 3178227 256 18336555979689036705 335352 9 18411142429481153510 3383291 50 18265610979987548154 392239 28 18409739465202258011 4258327 124 17532671207251700228 4340502 62 18410575093348089188 469060 322 16515953887215824703 484989 97 18336557121612552842 5171179 24 17483389008329171592 5486654 2 18410014351013386077 59755656 215 18410858758668417510 59755656 520 18335417984611164198 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 552.58 13.1 3.8 1.04 6.86 3.2 -0.05 -5 -1.41 0.05 0.61 0.56 0.2 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.114 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 310.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 7 5 4 6 8 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.11 10 0.37 13 0.11 14 0.21 15 0.47 16 0.09 17 0.47 18 0.09 19 -0.15 2 1.45 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 3 -0.57 37 0.42 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.65 6 -0.65 7 -0.84 8 -0.75 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 5 7 9 10 11 12 rings 6 13 14 15 16 17 18 rings 6 16 18 19 20 22 23 rings 6 21 24 25 26 27 28 rings 28 0 0 0 0 0 0 0 1 3