6833 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 16 16 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 19 12 18 13 19 4 5 6 7 8 20 10 21 22 11 23 24 9 25 26 27 28 12 13 29 30 31 32 33 34 14 15 16 35 17 36 18 37 19 38 39 40 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 2 2 1 1 1 1 2 1 2 1 1 1 4 3 7 8 20 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 -3.1973 -0.7151 2.4599 1.5794 3.8563 2.1023 0.1336 1.9526 -0.8709 4.1112 2.9658 -2.1922 -0.5601 -2.7738 -0.1437 -4.0993 0.0612 -4.4568 -0.213 1.6964 4.1719 4.529 1.0808 2.119 -0.0783 2.0738 2.8666 1.1641 3.9184 3.5943 5.1799 3.9779 3.0296 2.5245 -2.3105 0.0098 -4.7581 0.392 -5.3977 -0.1425 -0.0535 -2.3733 1.3128 0.5532 0.9598 1.0643 0.9189 0.8323 0.1155 -0.5085 1.8852 0.6493 -1.2708 1.6843 -1.8349 1.9187 -3.2364 1.0444 -3.6613 -0.5206 1.2006 1.5772 1.413 0.01 1.9744 1.9046 0.3142 0.4735 -0.8004 -1.1971 -0.7028 1.4823 2.9326 1.8753 2.2589 -1.2974 2.6878 -3.8993 0.9973 -4.6665 1.0835 -1.3174 -0.0578 -0.952 -0.302 1.3366 -0.699 -2.4079 -0.2788 -0.0065 2.2794 -0.0937 -0.0354 -0.7606 1.1289 -0.2935 0.9743 0.709 -0.307 -0.7967 -1.3225 0.3039 1.5293 1.6287 -0.8764 -2.6028 -2.7153 -3.0813 1.0284 -0.6792 -0.1651 2.3811 1.9644 3.2827 -1.5529 2.0562 -0.6753 1.7632 1.2389 -0.6981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001AB100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.8356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 18410017615272706067 11578080 2 17626691614505041176 121448 382 18126540514203902215 12500047 106 18341047527569537328 12507560 18 18131072585127208296 12532896 13 18342167916632380063 12553582 1 17182792497977896034 12592029 89 18261961725867327267 12633257 1 18050530137399623920 12788726 201 17830729120836662387 12839892 36 18187650232372889843 13538477 17 17534354614770805364 13681431 1 17692815882937632647 14178342 30 18047458200574207810 14251764 3 18273502268716297665 14468879 13 16411504757626481456 14955137 171 18055348029115973210 15295992 7 18131355245061374696 15309172 13 18335709346897859181 15906896 17 18117851116348259103 16752209 62 18190180276968115959 16945 1 18119542182501019935 1813 80 8430313593102533193 18186145 218 17988372511181493469 20600515 1 16457928436274109298 20645476 183 17824005487020824252 20681677 155 18335424608236484100 20832881 197 17985836925988550462 20905425 154 17759527668373010134 21033648 29 18340192042698542872 21524375 3 18413111649741477463 21731228 192 18408889550702359315 22956985 138 17824261506043896275 23419403 2 17474730096478332667 23558518 356 18126270080997220220 23559900 14 17897730856068388541 23598291 2 17096659883719646140 23728640 28 18263646323973997842 427121 178 18413112753426707897 465052 167 17023198119033866465 495365 180 18122891046222787053 5265222 85 18264509415506796822 59755656 215 17971194729573093917 6138700 20 18048605824494971878 633830 44 17917705795147652761 7364860 26 18123190095941681823 81228 2 17906158900015151147 81539 233 18188777137080254111 84936 182 18055918693152093377 84936 31 18054776291954480023 9862522 239 18042384894593270861 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 393.73 6.83 3.37 1.73 1.26 3.99 -0.01 -5.68 1.16 0.46 0.38 -1.19 -0.48 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 796.258 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 233.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 37 36 25 41 24 21 29 34 18 39 15 33 32 30 12 31 13 14 23 28 26 19 4 27 17 20 35 6 16 22 40 3 38 8 2 9 10 5 11 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 12 -0.01 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.11 19 -0.11 2 -0.08 25 0.15 3 -0.81 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.41 40 0.15 5 0.27 6 0.27 7 -0.29 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 cation 5 1 12 14 16 18 rings 5 2 13 15 17 19 rings 19 1 0 1 0 0 0 0 1 1