70137772 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 8 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 16 7 9 10 8 9 10 15 10 19 9 29 30 8 11 12 13 25 14 26 14 27 28 16 18 17 20 21 19 31 32 22 33 23 34 24 35 24 36 37 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 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 -3.0485 2.1079 4.2066 -0.1635 1.1683 3.629 2.131 3.4517 3.3702 0.9853 1.1403 3.8241 1.5285 2.846 -1.2256 -2.4744 -3.1231 -1.17 0.0653 -4.3232 -2.5286 -4.9289 -3.1341 -4.3343 0.1088 4.8451 0.7904 3.1174 4.5631 2.9387 -2.0323 0.2069 -4.8078 -1.6082 -5.8636 -2.6741 -4.8063 1.4743 0.5684 -0.0812 0.824 2.6878 2.2134 -0.768 -1.1502 0.9318 1.3986 -1.6484 -2.4863 -2.9743 -3.3879 1.654 1.0548 -0.0748 2.994 3.4607 -0.6118 -0.5905 -1.6647 -1.6433 -2.1804 -1.3809 -2.8175 -3.6965 -4.4251 2.4937 2.9549 3.6466 4.5002 -0.2288 -0.1934 -2.0829 -2.0421 -2.9995 1.8701 -0.1152 -0.4522 0.3581 -0.3906 -0.8521 0.1912 -0.0271 -0.4939 -0.047 0.6274 0.1982 0.8464 0.6361 0.4159 0.8532 0.1193 0.091 -0.3097 0.5849 -1.0323 -0.101 -1.7182 -1.2525 0.8073 0.0378 1.1869 0.815 -1.1344 -0.8641 0.1419 -0.5855 1.4789 -1.4465 0.2612 -2.6176 -1.7872 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042E37AC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.4965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.812 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18187930642086921388 10616163 171 18196092148868631350 10622 236 18201139036780791439 1100329 8 17978507860566338692 11135609 187 18119530087852534981 11552529 35 18058446504453717680 11578080 2 17986648446795193457 12553582 1 18411411821855263967 12596599 1 17986969461081879578 12788726 201 17917723409198378395 13004483 165 18267013969386822473 13009979 54 18130791096912629250 13140716 1 17907852152127138512 13911987 19 17825967076158764636 14117953 113 18054505803788767799 14576447 43 18411701019209306366 14767858 380 18262534688207083076 14787075 74 18058447784918857496 14931854 50 18267018556100918879 15537594 2 18340503213199567059 17349148 13 18114173130068349730 17492 89 18265895757060600138 19026451 147 18189593047438412163 20028762 73 18341891901224436222 20291156 8 18341608213880047327 20775438 99 17686569720484059245 21634736 98 18126846225127137191 2255824 54 18193554703844443157 23379529 103 18056767524745532182 235170 7 17240754121040367423 23559900 14 18192423074836485984 238 59 18043808908179966355 339767 52 18341315713616961651 4283 87 18341607174440121527 46194498 28 17386844096777178887 463206 1 18337111275673379275 7064713 232 17702668718434924987 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 463.13 8.87 4.2 1.14 3.36 0.77 0.04 -5.89 1.09 -1.74 -0.06 0.99 -0.21 -2.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1045.163 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 21 22 29 2 19 10 26 27 3 24 17 12 23 28 9 30 20 5 18 11 6 4 15 7 13 16 14 8 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 10 0.6 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.4 16 0.4 17 0.09 18 -0.15 19 0.16 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.57 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 -0.62 6 -0.88 7 -0.15 8 0.23 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 4 acceptor 1 6 donor 4 2 3 6 9 cation 4 2 4 5 10 cation 5 2 3 7 8 9 rings 6 17 20 21 22 23 24 rings 6 4 5 10 15 18 19 rings 6 7 8 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 2