21334853 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 15 9 9 8 8 8 8 7 7 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 2 3 4 5 6 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 15 15 17 18 20 20 20 21 21 21 5 6 7 16 16 16 19 37 38 11 20 27 19 21 33 11 12 22 23 19 24 14 15 16 17 18 17 25 18 26 28 29 30 31 32 34 35 36 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 11 8 10 19 24 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 3.7243 3.8851 3.6998 -3.4852 3.1255 5.3046 3.3963 -4.7922 -2.7111 -2.5517 -3.3688 -1.0666 1.6756 -0.4813 -0.2808 3.1415 0.8898 1.0903 -3.2119 -5.5243 -2.4592 -2.8776 -2.7348 -3.0196 -1.077 -0.726 -4.9113 1.3328 1.6908 -6.58 -5.1583 -5.4822 -2.4738 -1.4781 -2.464 -3.2255 3.2833 5.8547 -0.9289 1.4713 0.397 -0.9371 -2.1254 -0.9656 -1.0234 0.8261 -1.8452 1.6048 0.488 1.3278 0.8158 0.6381 1.7613 0.5413 0.3821 1.5055 -0.8243 0.0589 -3.1683 1.7593 2.561 0.3855 0.3016 2.2968 1.8176 -0.1571 1.8454 0.3476 0.2532 -1.0168 -1.6632 -3.1692 -3.8759 -3.4417 -3.0538 -1.6852 -0.5601 -0.4179 1.466 1.5517 0.3479 -0.218 -2.021 -0.3737 -0.4367 0.2614 -0.4044 0.2555 0.2435 1.3172 -0.8123 0.2363 1.3113 -0.8184 0.3578 -1.3688 0.0824 1.2996 -0.2477 -1.4401 2.1611 -1.6466 -0.582 2.1444 -1.6578 -1.3392 -2.3824 -1.1717 -1.407 0.5641 -0.7498 0.8123 0.0737 -0.5942 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01458B4500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 1.8652 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.707 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17418378016640922232 10616163 171 18339927116119507926 106641 1 14692271976688144678 107951 10 17458627783697982707 11796584 16 17988639658400103453 12555020 224 18410565189849908559 12596602 18 13973954407296218590 12644460 14 16056587799160472056 12670546 177 17240774990212222212 13533116 47 17489870419137615711 13544653 18 17989773288800010385 13583140 156 17559384958412493985 14115302 16 18409164450532760069 14289901 80 17918269878787707216 14617045 38 18336836298876653355 15209294 21 11167942437678669472 15510800 12 18059586762552996830 15880784 105 16559023917574231751 16752209 62 18336253549635609609 17093844 170 18410851053871959478 17834072 8 18113334198322261269 17834074 16 18413109442001582762 18186145 218 16226044530647765472 19141452 34 18410856568688686061 19862831 5 17168150022251778328 200 152 18201717332013550560 20281475 54 18272377519739416713 20645477 70 18060134323706420780 21069387 34 17560797762688207245 21634736 98 17895761810435797221 22854114 59 11527946755290503289 23402539 116 17385444311137883448 23559900 14 18341888645201226704 2871803 45 18335701603098048814 339767 52 18259982656719641158 465052 167 16774074098379606877 474 4 9655282748776503740 574716 61 17169009904737463494 633830 44 16660645197418752636 6433294 58 18267587905814514974 9709674 26 18271806851872013767 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.03 10.27 2.34 1.33 0.23 1.67 -0.02 2.67 -2.61 0.78 -0.16 -0.12 0.04 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 782.707 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 9 99 49 42 29 31 50 60 65 103 44 70 107 100 59 91 63 79 76 62 25 8 92 15 80 23 77 105 27 75 96 54 93 26 18 95 69 45 90 34 32 87 46 7 47 14 39 41 5 66 37 40 101 83 84 21 22 72 43 64 81 74 102 85 68 57 19 106 4 33 94 36 52 51 98 13 104 53 97 17 78 20 89 82 2 58 16 24 12 38 48 88 67 35 86 56 30 11 71 3 61 73 10 28 55 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 1.24 10 0.14 11 0.33 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 0.82 17 -0.15 18 -0.15 19 0.57 2 -0.34 20 0.27 21 0.3 25 0.15 26 0.15 27 0.36 28 0.15 29 0.15 3 -0.34 33 0.37 37 0.5 38 0.5 4 -0.57 5 -0.77 6 -0.77 7 -0.7 8 -0.9 9 -0.73 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 donor 4 1 5 6 7 anion 6 12 13 14 15 17 18 rings 21 1 0 1 0 0 0 0 1 2