59976630 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 8 7 7 7 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 10 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 22 23 23 23 10 4 11 8 33 34 17 35 6 8 10 9 12 9 11 15 14 24 11 13 25 14 16 26 27 28 29 30 31 32 19 20 21 22 23 21 36 22 37 38 39 40 41 42 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 -1 4 11 7 10 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 -1.1086 0.9903 -3.6411 2.0045 -2.5687 -2.6528 -0.2915 -3.6786 -1.4921 -1.2864 -0.1063 -3.8739 -4.9851 -4.8872 0.8744 -6.2795 3.1883 5.5402 4.2309 3.3216 5.4067 4.4975 6.7972 -1.6398 -3.9618 -5.7563 1.2107 0.5492 1.6687 -6.3236 -7.1302 -6.3988 -4.4722 -2.7912 2.1035 4.139 2.5307 6.2126 4.5905 7.267 6.5982 7.506 -2.2193 -0.6743 -2.6804 0.1954 -0.4552 0.9233 1.3444 -1.2831 1.7911 -1.0292 -0.1127 1.4686 0.6463 -0.7269 2.263 1.2398 0.0667 -0.1887 0.9746 -0.9687 0.8469 -1.0963 -0.3253 2.8513 2.5394 -1.362 2.3323 3.293 2.1101 1.2678 0.6577 2.259 -3.2353 -3.136 0.6301 1.7857 -1.694 1.5594 -1.9081 0.6499 -0.7582 -0.9695 0.7508 1.1339 0.1069 1.3004 0.101 -0.1123 0.4921 -0.0962 0.0932 0.5393 0.7462 -0.5298 -0.7283 -0.5118 0.692 -1.1731 0.5571 -0.9211 0.743 -0.368 0.0039 -1.1071 -1.712 -0.0955 -0.704 -0.6701 1.7297 0.4797 -0.0413 -2.2664 -0.8026 -0.7903 -0.0499 0.4078 2.213 1.4608 -0.5391 0.1588 -1.8238 -1.8795 -2.6983 -1.1824 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03932BB600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.6171 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 8718538394898333150 10498660 4 18334855000519245152 10554248 39 17316449870722506375 10835480 77 18270956946817527840 12011746 2 18272650138477537356 12236239 1 17240479199914406394 12390115 104 18269273453245725089 12403259 118 11167947969517698643 12670543 26 18340767057066430869 12670546 177 18334577945132596892 12788726 201 18339640027636476672 12954195 1 18129667391681359729 13402501 40 18272934929501569750 13540713 4 18195518423464679113 13544592 145 18202279229789395514 13631057 29 15358837771628865587 13668630 136 16343701036489609613 13690498 29 18263926708382651279 14386348 63 18201720669324185894 14573314 32 18342737412015675340 14790565 3 17836087767402650137 15048467 5 17167859747129593509 15183329 4 18343302522342895258 15475509 8 18200882768708450097 15575132 122 17458620056740425125 17844677 252 16487256573389975400 17870717 6 18341899588671823495 19784866 240 15698280005861403116 200 152 16773799177881315538 20645477 70 17561370569744683758 20871999 31 18410859836969056816 21267235 1 18337954593303503267 21279426 13 18411975888521547601 21307412 95 18059864956000217199 21637258 2 15697999605143351286 22061861 79 17632858620532034756 22122407 14 15141257485176315829 221357 26 18130785633914656032 2215653 11 18131061632755102461 22393880 68 18336538408423745603 2297311 6 18412829101265470837 23175994 123 17489305317305411281 23379529 103 17697305584299435871 23559900 14 18342450491094851744 2838139 119 15430034379253148838 2871803 45 18343867702091289866 3004659 81 18187922821220689386 335352 9 18410852162690765109 3472631 163 17603594045133379444 34797466 226 18272090547489578964 351380 3 14620793786813220908 3759504 43 17313105267560941339 3886686 26 11307893702448508348 4340502 62 15140961708385757537 465052 167 15051727620839279668 5283173 99 18410292476052859780 5924683 9 11459007410657596569 59755656 215 18411978040447401463 9709674 26 18194960966178128851 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 14.94 2.05 1.18 8.72 0.29 0.18 0.14 8.24 -1.71 -0.26 0.91 0.02 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 992.124 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.48 11 0.44 12 -0.15 13 -0.14 14 -0.15 15 0.14 16 0.14 17 0.1 18 -0.14 19 -0.15 2 -0.49 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.15 25 0.15 26 0.15 3 -0.9 33 0.4 34 0.4 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.46 5 0.09 6 0.03 7 -0.12 8 0.1 9 -0.18 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 cation 1 3 donor 1 4 donor 6 17 18 19 20 21 22 rings 6 5 6 7 9 10 11 rings 6 5 6 8 12 13 14 rings 23 0 0 0 1 0 1 0 1 222