666093 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 17 8 8 7 7 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 8 9 10 10 11 11 11 12 12 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 24 24 23 16 20 24 43 7 8 9 9 11 25 8 13 15 10 12 14 15 16 26 27 13 28 17 18 19 29 30 31 32 33 34 21 35 22 36 24 37 38 23 39 23 40 41 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 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 7.5987 -5.291 -6.7716 -0.3857 -2.6997 1.2525 -0.4545 0.9308 -1.4429 1.7046 -3.8523 -1.1629 0.2711 3.1238 0.8034 -5.1017 0.5993 3.6589 3.9796 -6.448 5.0416 5.3621 5.8932 -6.6091 -2.8048 -3.9879 -3.736 -1.8958 1.0051 -5.9697 -4.9937 -0.2934 1.06 1.3067 3.0098 3.5827 -6.3463 -7.3248 5.4412 6.0136 -7.4883 -5.7243 -5.989 -0.8797 -0.4437 -1.8611 0.1017 0.5805 1.7135 -1.1975 0.4627 1.0168 -0.6512 1.4255 2.2611 2.5578 -0.7049 -1.6324 0.684 3.9515 -1.0832 -0.3805 -1.1824 -1.1371 -0.4343 -0.8126 -2.3546 -0.3837 1.7433 2.3182 3.0444 -2.6552 1.3493 0.3508 4.5791 3.8954 4.4115 -1.3397 -0.0838 -1.5464 -0.5281 -1.4336 -0.1788 -2.9509 -2.9986 -1.323 -0.4365 0.0599 -1.8448 0.3804 0.5557 -0.3436 0.7883 0.0856 0.2468 0.3187 0.4564 -0.1744 -0.4652 0.1364 0.7468 0.9044 -0.9395 -1.0972 1.192 0.428 -1.2742 1.0149 -0.2182 -0.5206 0.8547 -0.5848 1.0822 -0.3142 1.0327 0.8329 1.9436 -1.0008 -1.9301 -0.2432 -1.9314 2.1602 1.4561 0.3588 -2.2406 1.8466 -0.2619 -0.5093 -2.0538 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A29ED00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.2149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 11746939815131998259 11315621 136 18265051517583974359 12166972 35 18343023328358206097 12623949 98 17632027342518389254 12730499 353 17561081376822791110 13540713 4 17461453704595450257 13782708 43 17987239928711941390 13862211 1 18333732398894091450 14767858 380 18040442087538019006 14787075 74 17895200969506224448 18222031 100 18408041805746722457 18681886 176 18412258467557652163 20028762 73 18343302587047713823 21054139 6 18335139782579062939 21267235 1 18409736175225465747 21709351 56 18335136497630292261 21774942 28 13118267162212461846 23402539 116 18336828593578366500 23559900 14 18188772898317006121 23622692 118 18413106187176306941 24771293 8 18411419531548907632 249057 3 18409448065031048501 283562 15 18189622627109976296 3633792 109 16009023931091395826 397830 11 17274808199217417115 4340502 62 16128658535560799278 445580 167 18409169948053709676 469060 322 18191319177989371392 484989 97 17750812127932437523 54039377 194 18340491170919046767 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 464.12 17.63 2.9 1.14 8.67 2.9 0.22 -14.57 3.12 2.66 1.09 0.05 -0.32 -1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 980.468 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 45 47 38 9 48 41 40 7 4 28 18 49 3 22 15 42 36 50 52 29 24 8 10 46 35 23 44 33 12 14 17 32 31 43 13 6 20 2 51 27 19 25 39 5 34 21 37 26 16 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.05 11 0.37 12 -0.14 13 0.37 14 0.05 15 0.14 16 0.28 17 0.06 18 -0.15 19 -0.15 2 -0.56 20 0.28 21 -0.15 22 -0.15 23 0.18 24 0.28 25 0.4 28 0.15 29 0.15 3 -0.68 35 0.15 36 0.15 39 0.15 4 0.6 40 0.15 43 0.4 5 -0.87 6 -0.58 7 -0.71 8 -0.03 9 0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 5 donor 1 6 acceptor 1 7 acceptor 5 4 7 8 10 15 rings 6 14 18 19 21 22 23 rings 6 4 6 8 9 12 13 rings 24 0 0 0 0 0 0 0 1 8