1220 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 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 17 18 18 18 13 43 3 9 10 4 5 19 6 20 21 7 22 23 8 24 25 8 13 14 11 26 27 12 28 29 17 30 31 18 32 33 15 16 34 16 35 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 3 2 4 5 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 1.9818 -2.1124 -0.6846 -0.2003 0.116 1.2641 1.6069 2.1454 -2.3661 -2.6053 -3.8613 -2.4267 2.471 3.5382 3.8531 4.3864 -4.1545 -2.9519 -0.4786 -0.2463 -0.8077 -0.079 -0.1055 1.6382 1.3293 -1.8851 -2.0643 -2.1719 -3.688 -4.4185 -4.2679 -2.9447 -1.377 3.9696 4.5256 5.4626 -3.6494 -3.8235 -5.2302 -2.4221 -4.0205 -2.8129 2.7238 -1.3564 0.1759 0.0928 1.4085 -0.2196 1.2902 -0.0769 0.6694 1.2324 -1.1089 1.3395 -2.1901 -0.6536 0.7926 -0.515 0.2057 2.4469 -3.5333 -0.6588 2.238 1.6894 -1.2523 0.4375 2.2886 0.6715 1.0717 2.2151 -1.4106 -1.0753 1.53 0.4327 -1.9094 -2.3669 1.3493 -0.9626 0.3116 2.2616 3.4183 2.5091 -3.8621 -3.4777 -4.2957 -1.6761 2.2573 -0.5274 -0.8313 -1.4434 0.4406 -1.867 0.2513 -0.8127 0.4515 -0.0323 0.7399 -1.095 1.1947 -0.9317 1.0708 0.0066 1.7404 -0.6122 -1.5996 -0.7287 -2.3125 0.7513 1.2837 -2.1244 -2.771 1.4193 0.0796 0.9279 0.1198 -0.1851 1.196 -2.02 -1.3429 -1.7601 1.7976 -0.0935 2.6939 1.3591 1.9336 0.2878 -0.3813 -1.3853 2.7985 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000004C400000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.3217 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.467 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11725454 13 16701169764735462381 12236239 1 18333453144937692393 12500047 106 17988645164168426951 12553582 1 17458340819435971304 12596599 1 18334008402336044758 12730499 353 15482393045890960845 12788726 201 18196103355124284183 13140716 1 17169284813279156328 13583140 156 16988556922795217214 14178342 30 18341896294226543063 14289901 80 17488732501822432838 14576447 43 17824812576122641654 14787075 74 17473818906244388396 15375462 189 17894912906123748808 15842332 3 18116729580149022525 16752209 62 18271794774762100895 16945 1 18337663110151004156 19422 9 18336263530880895934 19433438 48 18187354433273746442 200 152 17531791550335411014 20600515 1 18130797741137741700 20645477 70 16515674580832958062 212916 134 18059012757696061785 21618674 53 18335150794626776928 21634736 98 17754452683867267606 22112679 90 18334017224019230573 231179 274 15769770217792958688 23402539 116 17531232964511678990 23493267 7 17775007864405462266 23503958 8 18271522082713922438 23557571 272 17632027415384924981 23558518 356 17322708577863780701 23559900 14 17774454789204379556 23598288 3 18264506133925058471 23598291 2 18188779464514652943 266924 1 18046640172344460613 2748010 2 17098316637658552444 427121 178 17701838591625091937 6049 1 16773798163815521962 633830 44 17750537194227205068 6992083 37 18333731308309975925 7615 1 18262238944642301877 77492 1 18261111902252779900 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 359.58 7.9 2.59 1.74 0.84 1.91 -0.25 -1.27 -2.45 -4.79 0.02 0.61 -0.31 -2.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 737.177 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 208.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 4 1 7 5 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 0.27 13 0.08 14 -0.15 15 -0.15 16 -0.15 2 -0.81 3 0.27 34 0.15 35 0.15 36 0.15 43 0.45 5 0.14 6 0.14 7 -0.14 8 -0.14 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 17 hydrophobe 1 18 hydrophobe 1 2 cation 6 3 4 5 6 7 8 rings 6 7 8 13 14 15 16 rings 18 1 0 1 0 0 0 0 1 9