70254481 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 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 11 12 12 14 10 29 13 34 15 9 15 24 8 27 28 9 10 19 12 20 11 21 13 22 23 25 26 16 30 31 17 18 32 33 35 36 37 38 39 40 1 1 1 1 1 1 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 1 1 8 7 9 10 19 1 1 9 6 8 12 20 1 1 10 3 8 11 21 1 1 11 1 10 13 22 1 1 12 1 9 2 23 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 0.7197 -1.397 2.7973 1.6054 -1.918 -0.2946 2.566 1.9714 0.4866 2.7583 2.0971 -0.0769 2.2621 -2.1489 -1.4313 -3.5322 -2.0624 -4.4025 2.0507 0.3875 3.7955 2.5492 -0.1307 -0.0245 1.8219 3.3216 3.5283 2.0646 3.3621 -2.2397 -1.6444 -4.0167 -3.4389 1.7317 -1.3032 -2.8015 -2.5573 -5.3897 -4.5405 -3.9542 -1.3987 -0.4489 0.1796 -3.2814 2.3952 1.922 2.3345 1.0282 0.9869 -0.0795 -1.4494 -0.4336 -2.0284 -1.5419 2.5442 -1.5183 3.4454 -2.6559 0.8746 1.2751 -0.1024 -2.1599 -0.6831 2.0727 -1.3905 -2.1748 2.3569 3.0605 -0.4986 -1.458 -2.485 -0.5574 -1.575 -3.6369 4.0756 4.0914 2.8373 -2.6149 -2.5944 -3.6265 -0.5952 -0.4594 -1.798 1.2423 -0.8931 0.7062 0.0267 0.3243 -0.0779 -0.3901 -0.2098 0.0885 1.193 0.0421 0.2248 -0.5899 1.2521 -0.0867 1.4082 -1.1339 -0.0344 -0.9134 1.1561 1.6742 1.9638 1.4266 0.3615 0.5369 -2.2061 1.1316 -0.1984 -0.3785 -1.681 2.1385 1.7244 0.7703 2.0142 -0.5574 0.9975 -0.3218 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FFF9100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.3039 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.955 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11680611 10 18263638468341293234 12553582 1 18341608274173652695 13140716 1 18050838120713959770 13538477 17 18193557757618645694 14178342 30 18266725910225111048 16945 1 18054228722168091324 20645477 70 18269549593546026335 21421861 104 18260820484532450003 21501502 16 18336266726046290164 22289505 5 18265880527865483695 23184049 29 18339353068028440619 23419403 2 15091315489652084465 23558518 356 18338249214305130192 2748010 2 18271799150874728980 3060560 45 17915465119151480599 589210 1 18338514136335087056 5939293 188 17765990984357908385 7364860 26 17622726835925790573 81228 2 18408893940312124657 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 331.12 5.61 4.23 1.1 4.57 1.99 0.01 -3.64 0.83 2.14 -1.64 -0.47 -0.06 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 650.317 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 9 10 53 37 33 45 17 11 43 54 15 24 28 21 50 52 38 25 32 12 6 60 39 35 8 36 7 49 46 41 29 5 55 2 26 13 19 34 40 58 14 59 30 51 27 18 61 4 20 44 3 57 22 16 31 42 56 48 47 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.28 15 0.57 17 0.06 2 -0.56 24 0.37 27 0.36 28 0.36 29 0.4 3 -0.68 34 0.4 4 -0.68 5 -0.57 6 -0.73 7 -0.99 8 0.27 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 6 1 8 9 10 11 12 rings 18 5 5 0 0 0 0 0 1 2