52934479 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 8 8 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 40 2 41 2 45 2 46 2 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 19 20 20 20 18 52 18 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 12 31 32 18 33 34 11 13 35 36 14 37 38 15 39 17 40 41 20 42 43 16 44 19 45 46 19 47 48 49 50 51 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 8 39 15 16 44 1 1 17 13 47 19 16 48 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 -7.1638 -5.9909 -1.1817 -0.0071 -2.4779 1.2958 -3.6145 2.4564 -4.9159 2.3118 0.8796 3.7371 3.2189 -0.0553 4.6381 4.4769 4.6663 -6.0484 5.2351 -1.4606 -1.3512 -0.911 0.156 -0.2699 -2.7625 -2.3127 1.1212 1.5652 -3.7859 -3.3169 2.598 2.1916 -5.2269 -4.7521 2.7103 2.313 0.4739 0.896 3.9338 3.2024 2.7832 0.368 -0.1147 5.5508 4.9056 3.4241 5.3107 6.3041 -1.4424 -2.0878 -1.9254 -7.9137 -0.1941 0.7625 -1.313 -2.152 -1.5409 -1.9047 -0.6704 -2.7875 -0.8504 2.2798 2.6178 -2.5257 2.088 2.888 -1.6046 -0.7217 1.7771 -0.0064 0.5654 3.2928 -1.5447 -0.2515 -1.9325 -3.2148 -2.5982 -1.3064 -2.0841 -0.8475 -0.9137 0.3849 -2.6741 -3.8423 -1.9002 -0.5751 3.0882 1.3722 1.7935 3.5026 -3.1237 3.0127 1.3332 3.6836 1.9901 -1.5203 -1.2446 -0.55 2.6428 0.5062 4.2188 3.4566 2.5126 0.3538 -0.892 0.8067 0.3423 -0.172 -0.4396 0.5957 0.1078 0.1227 -0.6737 0.2943 -0.1305 0.8615 -0.9269 1.0504 0.4883 -0.7146 -0.6546 -0.1409 -0.558 0.6328 1.401 0.29 -1.2342 -0.1037 -0.3814 -1.498 1.6644 0.4983 1.1639 0.0764 -0.9588 0.2695 -0.6285 -1.7217 0.9196 0.9081 -0.7301 -0.779 1.7473 -1.5203 -1.5913 1.6751 1.6769 1.074 -1.5788 -0.9409 -0.5124 -0.3675 0.0496 1.5145 0.0224 -0.5762 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0327B74F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.0711 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18263927799220071612 12838862 33 18338221774412989372 14464042 87 18343304742893884392 14681490 219 18412260645064158701 14931854 50 18337685169646290820 15183329 4 18343588460249848205 15210252 30 18042407005554798996 17093844 170 18267019643371261288 21298829 104 18413392059508568888 21344244 78 17972573547472830482 3014063 31 18411699894028289840 338550 245 18335709295094903828 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 14.71 4.22 0.96 22.08 2.02 -0.02 -1.59 3.19 -3.43 -0.95 -0.11 0.18 -1.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 739.219 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 250.4 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 1 25 45 42 71 4 24 15 50 2 51 9 33 3 17 64 72 55 93 19 85 90 38 57 20 59 31 54 49 47 73 26 88 30 56 7 10 86 60 41 83 36 28 70 39 14 40 68 67 94 13 84 91 62 69 75 8 23 92 48 53 18 6 80 32 22 43 74 52 44 82 89 12 61 78 16 79 21 87 35 46 11 66 63 77 65 29 37 76 81 5 27 58 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 12 -0.29 13 0.14 15 -0.29 16 0.28 17 -0.29 18 0.66 19 -0.29 2 -0.57 39 0.15 44 0.15 47 0.15 48 0.15 52 0.5 8 0.14 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 18 anion 5 10 11 13 14 17 hydrophobe 20 0 0 0 2 2 0 4 1 1