14708 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 46 47 48 49 50 51 52 53 54 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 10 54 3 4 23 24 6 7 14 25 10 11 19 8 15 26 9 12 27 13 18 20 16 22 12 28 29 30 31 17 21 32 16 33 34 17 35 36 37 38 39 40 23 41 42 43 44 45 46 47 48 24 49 50 51 52 53 24 1 1 1 1 2 2 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 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 5 6 14 7 25 2 1 6 5 10 11 19 1 1 7 5 8 15 26 1 1 8 7 9 12 27 1 1 9 8 18 13 20 2 1 10 1 16 6 22 2 1 13 9 17 21 32 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 46 47 48 49 50 51 52 53 54 -5.4368 5.8793 4.7201 5.5728 -2.4017 -3.0493 -0.9803 -0.0857 1.4051 -4.48 -2.1872 -0.7242 1.9376 -3.4609 -0.3957 -4.8027 1.0503 2.2852 -3.1435 1.5075 3.4194 -4.6013 3.7289 4.2432 -2.3084 -1.0184 -0.0583 -2.1827 -2.6007 -0.6711 -0.1562 1.8939 -3.3682 -3.3879 -0.9942 -0.4453 -5.4621 -5.3188 1.429 1.0898 1.9935 2.1199 -2.1749 -3.7854 -3.5695 2.5342 0.8953 1.1884 3.5051 3.7891 -5.6192 -3.9132 -4.4279 -6.3219 1.2454 1.0222 1.8107 -0.3372 -0.6997 0.5778 -0.9475 0.2775 0.0894 0.4784 1.776 1.6216 -1.2718 -1.7721 -2.2456 -1.0372 -2.4686 1.2744 0.5705 0.0859 -1.5764 0.956 0.9325 -0.362 -0.5905 -1.0639 0.3168 1.8773 2.7105 1.7379 2.4581 -1.1633 -2.5993 -2.1954 -3.1047 -2.224 -1.2547 -1.3984 -3.3717 -2.6668 1.5032 2.1826 0.4536 -0.2338 1.5141 -0.0724 -0.6949 1.043 -1.9251 -2.3834 0.793 0.4437 2.0354 1.0112 -0.3762 0.3321 0.3719 0.1742 0.3135 -0.2633 -0.2123 0.1551 -0.3134 0.3514 0.1684 -0.2856 0.2943 0.0796 0.3616 0.255 -0.0677 0.2331 -1.8177 -1.8615 -0.0567 1.8043 0.2364 0.1238 1.4047 -1.3004 1.256 1.2601 -0.2294 -1.3718 0.1371 1.3901 0.7909 -0.9285 0.0367 1.4578 -0.5936 1.152 0.4267 -1.1451 1.2663 -0.3588 -2.3095 -2.1914 -2.1785 -2.2061 -2.3197 -2.2861 -1.0926 0.5873 2.1791 2.4821 1.8778 -0.0483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000397400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.2537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040718086347044320 10366900 7 13686294665047426847 10411042 1 17545883092978747818 11132069 177 18259708895767743399 11578080 2 16735219401884913919 11595378 159 17023169501556126468 12011746 2 18410858755101307582 12107183 9 17763747585563376442 12236239 1 17775565321159008793 12403259 415 18260547779841962724 12403814 3 17603868901755397301 12633257 1 18410844478456124424 12788726 201 17059501712323722033 13140716 1 18191032398453132345 13224815 77 18410575072020997531 13402501 40 18409729577438209256 13675066 3 17967256386095803859 14341114 176 18410297990890743808 14341114 328 18202002118399250096 14787075 74 18412259575226658514 14790565 3 18411423946532272320 15163728 17 15265678153173491913 15196674 1 18410292514496360938 15536298 74 18412829057851879582 15788980 27 17676207970110853921 1601671 61 18335138700573780196 16945 1 18193268599045896599 17349148 13 17603590733270560020 17980427 23 17967818305019698133 1813 80 16805605858876523398 19489759 90 16081363046944466341 200 152 17989202650944514225 21033648 29 18187909686525207572 21236236 1 18340204202061700139 21267235 1 18409175423651916378 21279426 13 18339643326682646862 21421861 104 18042683888572881242 22182313 1 17823412704124604567 23227448 37 18342454902078804406 23402539 116 18343014523268677165 23557571 272 18129948991317571303 23559900 14 18413388722841076166 2838139 119 16772939467601005896 296302 2 18272652342017442471 335352 9 18411136936054613990 34797466 226 16343428409108929576 34934 24 18411133607196366535 350125 39 18409167706165326196 351380 180 18413387652898113464 3545911 37 18408323276264740372 3633792 109 18267860598210294301 3680242 22 18336544920026897890 392239 28 18411984662886201448 4214541 1 18410011052404285841 474 4 18342176674086534032 474229 33 18410291436554508610 5104073 3 18409730655485817138 542803 24 17489872630602583536 5486654 2 18411704309106814796 59755656 215 18336549317888967638 633830 44 18131354081151611086 9709674 26 18410580595491819742 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 11.57 2.15 1.09 4.02 0.69 0.29 -3.14 -2.14 0.18 -0.2 -0.84 -0.25 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1023.683 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 10 1 -0.68 10 0.28 18 0.18 2 0.24 21 0.18 23 0.11 24 0.11 3 -0.41 4 -0.41 54 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 5 2 3 4 23 24 rings 5 5 6 10 14 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 13 15 17 rings 6 9 13 18 21 23 24 rings 24 7 7 0 0 0 0 0 1 1