40467923 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 8 8 8 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 2 -1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 8 23 23 5 6 7 24 12 25 26 8 13 10 27 10 11 14 28 29 32 15 30 31 17 33 18 34 19 35 36 21 37 38 17 20 39 40 41 19 43 42 22 44 45 46 47 48 23 49 50 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 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 4 5 6 7 24 1 1 6 4 8 13 34 18 2 1 12 5 33 17 16 41 1 1 18 13 43 19 42 14 2 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 2.7324 -4.6016 -3.8259 3.6965 3.0572 2.7331 4.7337 3.2425 -2.6508 4.4958 -2.6881 2.4708 1.6093 -1.2327 -4.1261 0.1593 1.1784 0.7751 -0.3512 -1.2317 -4.1725 -2.2878 -3.7156 4.1858 2.3685 3.8376 5.6028 -3.2277 -3.1446 -2.1386 -2.1916 5.0958 3.1418 1.2985 -1.2942 -0.789 -4.6134 -4.6986 0.126 0.399 0.8566 -0.669 1.0082 -1.5275 -1.195 -3.7545 -3.6023 -5.2065 -1.9912 -2.3275 -2.6529 1.7703 2.0512 0.6508 1.9404 -0.4949 0.1417 -1.5673 -2.8348 -1.0914 -2.2634 2.7336 -0.6126 -3.121 -2.0227 2.729 3.0855 -1.7913 -1.9044 2.5637 -1.4942 2.1956 1.9891 0.7981 1.7445 2.581 0.72 -3.7672 -2.1338 -1.3162 -2.9599 -1.6606 3.059 0.2004 -3.5178 -3.9145 -1.3028 -2.9558 3.531 1.7962 3.6962 -1.0873 -2.6493 3.4933 1.7857 -2.2246 -0.5655 -1.2931 1.2676 2.9795 -0.8951 -1.0075 1.1221 0.1163 -0.3878 0.2011 -0.8442 -0.6919 1.0911 -1.3045 -0.3296 0.7402 0.9171 1.596 -0.7913 -0.2345 0.8088 0.8972 1.6171 0.3853 -2.216 -0.6535 -0.1365 1.0881 -1.2145 -0.8238 -1.1291 1.1254 1.7762 -0.3741 -1.016 -1.9937 1.531 1.5658 2.6165 0.9821 -0.1236 -0.736 -0.9814 -0.7514 1.6487 2.2612 0.2885 0.8888 1.1591 -2.9163 -2.3128 -2.5128 -1.158 -1.4201 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02697DD300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.4473 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.651 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18335697308120034480 12596599 1 18202282459578597033 13402501 40 17974560600499695689 14251757 17 18044928206854184155 14363568 33 15879576623024560649 14681490 219 18051395552082746887 14931854 50 18335127696730606959 17093844 170 17975964681260001369 17357779 13 18266184005379266194 20567600 299 17694506244541794233 20775438 99 18198314391002320127 21141583 151 18339643313264800000 221357 26 18339642351551276463 238918 7 17765977777433953896 3014063 31 18192991745422101193 3052486 1 18260817211904526960 338550 245 18188216506657586021 463206 1 18410575067731915693 508706 21 18261955244756292273 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 9.48 4.86 1.54 1.69 1.36 0.18 -0.94 4.59 2.61 -1.07 0.95 -0.93 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 904.355 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 13 56 68 28 8 84 42 63 57 27 55 20 96 76 29 59 69 72 105 111 67 6 91 49 78 33 60 14 46 65 10 80 75 86 47 92 34 41 48 7 95 107 4 21 62 70 3 24 35 89 12 64 94 103 31 71 87 11 82 38 97 61 5 88 73 53 83 9 23 102 66 44 58 106 43 16 25 2 79 22 93 81 51 90 19 32 54 100 45 30 18 77 108 15 39 17 104 98 74 52 109 26 101 99 36 37 110 40 50 85 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 10 -0.14 12 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.9 22 -0.11 23 0.91 27 0.15 3 -0.9 32 0.15 33 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 6 -0.12 7 -0.29 8 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 22 hydrophobe 5 4 6 7 8 10 rings 5 9 11 14 15 19 hydrophobe 23 1 1 0 3 3 0 0 1 46