16755631 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 15 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 8 -1 1 1 1 1 2 2 3 3 4 5 6 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 21 21 21 4 7 8 9 13 14 12 29 16 18 20 14 17 18 18 20 31 13 15 22 16 23 15 24 25 26 27 28 19 30 20 21 32 33 34 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 12 3 15 13 22 2 1 13 2 12 16 23 1 1 14 2 10 15 24 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 -3.5744 -0.4515 -0.9001 -2.7647 3.6154 3.8351 -3.9387 -2.5652 -4.7767 1.6093 3.7104 -0.9934 -1.5703 0.7684 0.3931 -2.2721 1.009 3.0156 1.6768 3.1631 1.0107 -1.5865 -2.2416 1.262 0.3496 1.115 -1.6149 -3.1206 -1.8057 -0.0681 4.7248 1.2678 -0.0783 1.331 -1.5378 1.3318 4.1634 -0.185 1.7427 -2.8041 -2.2355 -2.3033 -1.0071 0.566 -0.5254 2.8879 1.8695 1.7173 2.3525 0.7127 -0.6721 0.6783 -1.822 -1.7851 -3.1449 3.0129 2.3257 2.4543 1.602 3.1201 0.1781 1.096 4.4531 -0.7096 -0.469 -3.5554 -3.0703 -3.856 0.0583 1.0022 -0.0717 0.553 0.4044 -0.2483 1.3654 -0.7926 -0.717 0.2011 0.0777 -0.7025 0.2709 0.3529 -0.976 -0.4285 0.0121 0.2402 -0.1431 -0.113 -0.3456 -1.6133 1.0069 0.9975 -1.7745 -1.2724 -1.1182 -1.0055 0.1324 -0.0033 0.1026 -1.3275 -0.2878 0.423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FFABAF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.8875 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.944 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18339362955032463638 10967382 1 18267020755165955766 116883 192 18336824200106644517 12500047 106 17759802538017268180 12506688 2 18413670222880618041 12553582 1 18337125530743226451 12596599 1 17703242809470812655 13004483 165 18338787936574361843 13140716 1 18339083691900581170 138480 1 14951809046456215125 14178342 30 18123173620557774664 14223421 5 18340763733062365670 14251705 54 18408889572177286659 14251757 5 16972260768676307718 14790565 3 17905334274674069292 14863182 85 18265062507798129846 15422964 175 18409443721763882525 17357779 13 18338502084957392295 19591789 44 17039803226719219941 20645477 70 17901937866882276943 21665056 4 17687744939563085997 221490 88 18339646633870884914 23557571 272 18261098656468553096 23558518 356 18188496744446169760 23559900 14 18267573616478874568 238 59 15949611566480730933 2748010 2 18411409609973194524 2871803 45 18409162195120905287 350125 39 18412824682050143448 46194498 28 17677321857637683877 474229 33 18338793550360498408 6443956 14 18337389443815240573 81228 2 18188776033189698161 8809292 202 18121220883295476058 9709674 26 18053378803784591734 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.1 7.04 4.42 0.86 1.72 1.32 -0.04 -5.48 -0.3 0.65 0.51 0.46 -0.01 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 778.014 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 39 35 31 19 18 5 28 42 25 10 40 13 32 12 37 16 38 33 7 34 20 29 2 36 27 4 23 9 21 11 6 17 14 26 15 3 41 30 22 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 1.37 10 -0.47 11 -0.49 12 0.28 13 0.28 14 0.58 16 0.28 17 -0.04 18 0.69 19 -0.12 2 -0.56 20 0.62 21 0.14 29 0.4 3 -0.68 30 0.15 31 0.37 4 -0.55 5 -0.57 6 -0.57 7 -1.03 8 -1.03 9 -1.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 2 12 13 14 15 rings 6 10 11 17 18 19 20 rings 21 3 3 0 0 0 0 0 1 3