25692076 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 53 54 55 56 57 58 59 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 13 13 13 14 14 15 16 17 17 18 19 19 20 21 21 22 22 23 23 23 25 25 26 27 27 27 29 29 29 30 30 31 31 32 32 33 33 34 34 35 12 17 16 23 15 27 24 56 24 28 12 18 28 30 50 11 12 13 11 14 19 36 24 37 38 15 39 16 20 18 21 22 20 40 41 25 42 26 43 28 44 45 26 46 47 29 48 49 51 52 53 31 32 33 54 34 55 35 57 35 58 59 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 12 13 11 36 10 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 -5.569 2.9559 1.3588 -1.6133 -2.789 5.3103 -5.4652 5.8626 -3.3321 -1.1708 -2.6306 -4.7349 -2.4945 -0.5864 0.7996 1.6012 -7.0555 -6.7987 -0.3692 1.0169 -8.3553 -7.883 3.7316 -2.3313 -9.4103 -9.1795 1.122 5.0566 2.2974 7.1619 7.8351 7.7694 9.1159 9.05 9.7233 -3.1365 -1.5066 -3.0089 -1.2112 -0.8114 1.6005 -8.5431 -7.714 3.9184 3.2484 -10.4242 -10.0125 0.9989 0.2068 5.4905 2.4427 3.222 2.1439 7.3733 7.3119 -1.509 9.6403 9.5242 10.7205 -1.1873 0.3749 2.6162 0.9413 2.0108 0.9762 -0.1624 -1.2628 -0.3696 -0.0183 -0.1615 -0.5096 -0.4126 1.2427 1.3794 0.255 -1.0141 -0.4456 -1.1427 -1.006 -1.3564 -0.2128 -0.7348 0.9764 -1.1156 -0.5513 3.3215 -0.2244 4.2343 -1.1677 -2.3212 0.0799 -2.2268 0.1741 -0.9793 -0.0804 -0.8577 -1.0367 2.122 -2.1309 -1.9034 -1.7973 0.2276 -1.4144 -1.2659 -1.3734 -0.3712 2.6262 3.9143 -2.2076 4.9382 3.6544 4.8001 -3.2995 1.016 1.8345 -3.1248 1.1451 -0.9059 1.3233 1.5866 1.1943 -2.9431 -1.323 0.6273 -1.0413 0.1656 0.0914 1.3517 1.2689 -0.0073 -1.2025 1.2329 1.3114 1.5084 0.467 -0.7843 1.5489 1.627 0.8732 -1.658 1.1379 -1.7887 -0.0104 -1.2601 -0.0226 0.6145 -0.3001 -0.3868 -0.7894 -0.5288 -1.3339 -1.0735 -1.4761 2.2271 -1.0537 -1.9442 1.0936 1.6494 1.8096 1.8474 -2.6366 1.9766 0.3075 0.2845 -1.9341 -0.8625 0.0818 0.2344 0.5259 -0.3903 -1.2232 -0.6843 -0.2412 -3.335 -1.6474 -1.1848 -1.9002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018807AC00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.3614 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.045 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 9511460018352197130 10076449 9 18113621188005286097 10930396 42 13542463142001852763 11443803 9 13045945728750096752 11456790 92 12103844579395592595 11476731 38 17775567564281989320 12498461 61 13758348956155225884 12539745 222 15841559535410159523 12758862 56 14979949285316877290 13383665 225 17096082464385330069 13383668 254 13696158337032719509 13540713 4 17825679021027873616 150020 25 17967535696282630922 15198563 99 18261398785221960612 15320294 125 16343698833699310396 15347590 135 9295296049068297015 15773216 30 17749946644672808290 15840311 113 17632007658498590144 16992752 21 17240201024163513717 1754911 235 17095242527174393087 1818759 1 17418096520268976910 18603816 31 16343692253598221479 20105231 36 18410294735854848563 2026 5 17417536800584793038 20505436 4 12179842831285786128 20771845 65 17775566455495249360 21057603 130 17489863857139523140 21403212 168 8502655900643657154 21792961 116 17968100789973457130 21792965 96 18265341621213617421 22122407 14 13985250795188969958 22224240 67 9007056863975246720 23569917 315 17559948991753313695 23576562 1 17969786465478186351 24771293 8 14273735132092755815 249057 3 18411697729080137659 3383291 50 14261350280155717375 4017518 198 18410574003382418607 4173938 188 10953750989231702293 54039377 194 18060140933423595184 5470011 282 18333736827833860342 57527306 92 14345794959181134494 57527452 28 16773800298588607822 5776283 40 17530966907824093954 6081469 158 18412545401712056798 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 684.82 32.4 2.59 1.98 17.67 3.26 -0.48 -23.3 -16.34 3.85 -0.23 -0.74 0.09 2.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1469.246 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 378.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 33 32 5 42 44 20 19 23 30 31 18 37 22 39 12 14 45 9 15 36 13 29 40 7 34 21 8 24 41 38 16 43 6 17 35 1 10 27 28 26 11 4 25 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.2 14 -0.15 15 0.08 16 0.08 17 0.04 18 0.23 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 0.66 25 -0.15 26 -0.15 27 0.28 28 0.57 3 -0.36 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.57 50 0.37 54 0.15 55 0.15 56 0.5 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.57 8 -0.55 9 -0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 24 anion 5 1 7 12 17 18 rings 6 10 14 15 16 19 20 rings 6 17 18 21 22 25 26 rings 6 30 31 32 33 34 35 rings 35 0 0 0 1 1 0 0 1 2