70615184 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 55 56 57 58 59 60 61 62 63 8 8 8 8 8 8 6 6 6 6 6 6 6 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 3 4 5 5 6 7 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 30 30 30 31 31 31 32 32 32 8 13 9 16 21 32 20 33 63 33 8 11 14 10 10 12 34 12 35 36 15 22 19 37 23 38 39 17 25 24 40 41 20 21 26 20 42 27 30 43 44 45 46 47 48 49 31 50 28 51 29 52 29 53 54 55 56 57 58 59 60 33 61 62 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 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 13 1 15 22 30 43 3 1 14 7 37 19 20 42 3 1 16 2 17 25 31 50 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -1.5939 -4.2854 3.5963 3.294 1.899 1.1034 -0.5484 -1.6831 -3.0579 -2.9378 -0.6685 -1.9232 -2.0232 0.7729 -1.2983 -4.9762 -6.3282 4.4502 1.9287 3.221 4.5879 -3.0168 -0.0838 -7.4357 -4.4659 5.477 5.7524 6.6414 6.7792 -3.5435 -5.1367 3.4707 2.0324 -3.8263 0.1889 -2.0115 0.7947 -0.9682 -1.9658 -6.3107 -6.5594 1.9606 -3.4925 -0.3678 0.6352 0.4242 -7.5197 -7.2539 -8.3981 -3.4886 5.3816 5.9157 7.4414 7.689 -2.9252 -3.6103 -4.5508 -4.597 -5.1075 -6.1843 3.7628 4.0668 0.968 2.4226 -1.2834 -0.5132 2.3878 -3.1456 -1.2095 0.5051 1.1777 -0.696 0.5772 -0.7679 -1.3685 2.5882 1.1108 1.7885 -1.4907 -0.8367 0.3659 0.4322 1.1656 -0.4399 3.4421 2.5268 -1.726 -2.2586 0.427 -1.1844 -0.3179 -1.1235 3.7248 -2.5754 -1.7397 -1.9654 1.108 -1.316 -2.3588 2.1969 0.8233 1.5215 0.0978 -0.5338 -0.6492 3.985 3.4724 2.7461 1.9134 -2.6567 -1.9844 -1.2074 -2.7157 1.05 -1.8003 -0.2695 -1.6975 3.3364 4.8087 3.3097 -2.0946 -3.6575 -2.2734 -2.5997 -1.6823 -3.3184 -0.4132 -1.7254 1.2358 -1.1087 2.9833 2.0855 -1.4165 -0.9627 -1.6236 -1.0663 -1.9742 -2.0776 0.8722 -1.3195 1.9212 -0.5464 -0.4468 -0.8266 -1.1509 -1.0462 0.3038 1.1662 2.4658 -0.9938 0.4298 -1.7688 0.492 -1.5808 -0.4502 2.5359 1.7271 1.9523 2.3272 -0.7334 -2.3559 -2.5161 -1.3714 1.5225 2.7481 -1.022 0.5799 -1.0754 0.3523 2.9389 1.6691 3.217 -0.4232 -2.0425 -0.9366 0.2921 -2.6543 1.3714 -2.3137 -0.3009 3.3473 2.6784 2.6382 2.5488 1.8929 1.7802 1.3366 2.8689 3.2398 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435809000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.4066 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.037 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11545043 162 17418087681827207604 117089 54 18265336097717194886 12107698 1 18272374195972897100 12422481 6 16702308978961567841 12596602 18 18410572890483761340 12788726 201 18271534181631130805 13383661 66 17679044804495036602 1361 2 16660925594701408166 13726171 33 17560802139128852240 14028597 1 18335146371580660363 14705955 166 16415485921822054435 15721738 202 18333447642610047306 15849732 13 10231764387500691135 20642791 105 18130510747486758653 21033648 29 16199567097314642948 21639891 77 18060139817334401457 23559900 14 17386845183314240365 23569943 247 17756419363121566282 23845131 108 16553156726445779457 2838139 119 12967131614648852907 4112364 45 10159689239720973214 469060 322 17489044711268615537 484989 97 17313393365852287602 57724786 102 14620216608007876234 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 643.91 15.92 3.66 2.87 4.35 3.77 1.93 -10.49 -2.66 -5.66 2.66 0.99 -0.93 -2.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1343.819 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.7 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 2 79 84 48 74 51 102 34 17 88 67 86 19 70 42 78 93 5 27 90 81 64 89 83 73 91 30 55 33 71 21 95 40 38 101 36 52 20 100 99 85 72 18 15 87 49 11 57 94 39 56 59 9 98 45 25 63 61 60 69 37 14 4 54 26 97 76 68 13 10 82 58 47 80 41 8 24 62 66 46 92 75 29 50 96 3 65 6 23 35 43 32 22 53 77 12 28 31 44 1 103 16 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.16 10 -0.15 11 -0.15 12 -0.15 13 -0.06 14 -0.18 15 0.14 16 -0.06 17 0.14 18 0.09 19 -0.14 2 -0.16 20 0.47 21 0.08 22 -0.29 25 -0.29 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.14 31 0.14 32 0.34 33 0.66 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 42 0.15 43 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 63 0.5 7 0.03 8 0.08 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 33 anion 6 18 21 26 27 28 29 rings 6 7 8 9 10 11 12 rings 33 0 0 0 3 0 3 0 1 1