57184398 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 16 8 8 8 8 7 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 2 2 3 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 3 4 5 15 14 40 41 9 10 28 8 11 14 13 16 11 17 12 20 27 18 21 15 29 19 19 17 30 31 22 24 32 23 33 25 34 23 35 36 26 37 26 38 39 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 -6.175 -1.6432 -6.6211 -6.5879 -6.6223 1.8593 -1.6218 -2.3583 0.4493 2.8291 -0.2185 4.1001 -3.7617 -2.3105 -4.4294 -1.6696 -0.2749 5.0378 -3.7052 2.4875 4.4612 4.6768 3.4096 6.309 5.7288 6.6509 0.3512 2.2401 -4.3264 -2.215 0.2336 -4.22 1.5209 3.7753 5.382 3.1457 7.0457 5.9953 7.6373 -2.2858 -7.5935 -0.1471 -2.2852 -0.7767 -1.0959 1.2361 1.1247 -0.0656 1.0478 1.0989 0.1132 -0.0242 0.226 1.0065 -1.1874 -0.1163 2.1698 2.1938 -0.8198 -1.211 -1.0143 1.3536 -1.9474 -2.0426 -0.7069 1.449 0.4209 -0.8669 2.0658 1.8601 3.0369 3.0743 -2.0915 -1.1098 2.1789 -2.7626 -2.9173 -1.4985 2.3254 0.4957 -2.9531 -0.8638 0.236 1.1023 -1.2054 1.2599 0.2827 -0.4008 0.1492 -0.321 -0.3729 -0.5409 0.1163 0.0455 -0.2883 0.6385 0.2015 -0.8101 -0.8349 -0.1286 0.6641 -1.2884 0.8007 -0.8837 -1.4594 0.4576 1.3757 1.2043 0.5023 -0.4275 -0.6579 -1.1768 -1.2196 1.0402 -1.7754 0.9726 -1.0316 -2.0468 0.337 1.9594 1.6527 1.3966 -1.3431 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0368908E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.3871 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18340757227141915680 11646440 116 18335993025203225801 12035758 1 18335434482250298915 12236239 1 15195566797062634356 12516196 113 18060420218072726969 12596602 18 16200153204988094855 13402501 40 18411418410472038330 13533116 47 17989491792701813162 13668630 136 14634869726113931368 13862211 1 18187086178686433675 14251752 14 16081080472740737413 14856354 85 14851612090138090635 15183329 4 15574711387616368999 15484559 13 15018564503041170851 17349148 13 16226049968704012416 1813 80 17385730200713526468 19141452 34 18342178899138303135 19377110 9 16989126443700207921 1979834 28 18202285810328158852 20403669 9 18334298660494086046 20511986 3 17632566158897482511 21130935 74 18201443553935070091 21267235 1 18113626689905864905 21623969 137 18202001019267365550 21781051 124 16588605187662601379 21792934 111 18408605851602976601 21859007 373 17604129459788417477 22122407 14 16630253596604769402 22224240 67 17988635333652976546 23557571 272 18334857182658361916 23559900 14 18262804089250437476 3004659 81 17676498254318495446 335352 9 18187366545619591573 3383291 50 18113907100063685043 3411729 13 17678185000289213812 3663271 9 17274826844118873963 4073 2 18337393841629877122 4340502 62 17632296787423130254 5104073 3 18199186192238450680 59755656 215 18040714740572964339 6004065 56 18271801393337800207 6138700 20 18113900451342994523 8988823 20 17917712413681199496 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 510.46 18.08 2.1 1.2 6.24 0.05 0 2.22 4.77 -0.67 -0.32 -0.55 0.19 2.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1133.017 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.8 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 39 34 38 15 6 37 25 27 11 4 20 24 28 19 35 12 33 3 32 26 13 14 8 18 17 36 21 31 16 7 2 9 30 10 29 23 22 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 1.49 10 0.1 11 -0.15 13 -0.15 14 0.08 15 -0.01 16 -0.15 17 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.4 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.45 41 0.5 5 -0.65 6 -0.6 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 4 1 3 4 5 anion 6 10 12 18 20 22 23 rings 6 12 18 21 24 25 26 rings 6 7 8 13 14 15 19 rings 6 7 8 9 11 16 17 rings 26 0 0 0 0 0 0 0 1 2