60693125 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 6 7 14 24 14 15 25 15 8 14 16 9 11 17 18 19 10 20 12 15 13 21 13 22 23 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 6 1 8 14 16 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 1.3083 4.5354 3.6545 -4.5711 -3.6485 2.3156 0.1487 2.6078 -1.062 -2.2502 0.1711 -2.2278 -1.0171 3.5479 -3.5126 1.9924 2.9665 1.698 3.3671 -1.0641 1.1048 -3.1288 -0.9993 5.3275 -5.4172 0.5459 -0.2058 -0.5927 -0.1414 1.8478 0.5746 -0.1004 2.0279 0.5921 -0.0708 -1.456 -1.4265 -2.1189 -0.127 0.6511 0.0511 2.5656 2.5373 2.1195 1.6487 -2.0116 -1.9816 -3.1749 -0.6689 0.3548 0.5983 -0.8092 1.2465 -0.2895 0.3094 -0.412 0.2982 -0.7423 0.3191 0.0119 -0.03 -0.3163 -0.3375 0.1196 0.0338 -1.3211 0.1429 -1.0775 -1.5251 0.5763 -0.0413 -0.5615 -0.5909 -0.4623 -0.2719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039E1A8500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.1248 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.722 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18341320150102121471 12173636 292 18340202007195904957 12592029 89 18336550430264515435 13380535 76 18413388722424539727 13675066 3 18273213114364481074 14115302 16 18271810150512430960 14252887 29 11602825644493912673 14325111 11 18338236067198688336 14897335 6 18342172241817661831 14993402 34 18334858320238788604 15669948 3 18198623435178807766 15775835 57 18187367644614254420 16945 1 17560532788453699395 18186145 218 18187920720464262028 18511873 20 18408601461655224442 19422 9 18114462365512991155 200 152 13542467544596447582 20233049 118 18272364257096736640 20279233 1 16558754541799877830 20645476 183 18335140924882004022 20645477 56 18341047544222119872 20653085 51 18334863865041489833 21501502 16 18265893747168009494 21524375 3 18411416198680048727 231179 274 17895186650290831925 23402539 116 18130781235593714973 23463225 33 18407755928454861450 23559900 14 18060701702514766648 23598291 2 18261392320936593902 2748010 2 17622991809733309915 474 4 17315077907549143404 58051976 100 18334576879643142742 6430166 295 18410289185901838345 69090 78 17846492655914353591 74978 22 18337392759323939756 93112 12 18338238270775406668 9939556 21 18335983181048369188 9981440 41 17397263206312189080 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 279.35 7.9 1.82 0.81 1.24 0.02 -0.05 -1.77 0.42 -0.55 0.25 0.53 0 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 582.419 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 159 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 87 31 84 43 74 77 7 55 18 47 61 44 70 46 62 29 86 57 82 41 80 49 88 50 42 45 63 85 27 37 78 81 28 53 40 75 30 20 38 83 89 56 51 64 59 66 25 58 34 54 17 4 79 9 24 19 1 32 60 90 12 76 6 39 72 21 15 52 36 48 16 8 13 71 23 69 14 35 5 26 11 22 68 10 3 33 67 65 73 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 0.66 15 0.63 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.5 25 0.5 3 -0.57 4 -0.65 5 -0.57 6 0.34 7 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 3 14 anion 3 4 5 15 anion 6 7 9 10 11 12 13 rings 15 1 0 1 0 0 0 0 1 1