60357699 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 16 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 21 22 23 23 24 24 26 26 27 27 28 29 29 29 30 30 30 4 5 8 11 22 25 21 29 20 10 31 12 20 36 13 14 18 19 15 16 15 32 16 33 34 35 20 21 24 22 37 23 38 26 25 25 39 27 40 28 41 28 42 43 30 44 45 46 47 48 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 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 44 45 46 47 48 -4.5653 -2.0384 -3.2635 -5.8918 -4.3018 3.5815 2.6297 -3.4085 2.0422 -2.027 -4.175 0.6718 -1.3961 -1.3087 -0.0467 0.0408 4.295 -3.2429 -4.7991 2.9248 4.579 -2.9348 -4.4911 5.3299 -3.5589 5.898 6.649 6.9332 3.641 2.2336 -3.7035 -1.9237 -1.7917 0.4345 0.5286 2.4215 -2.7487 -5.5222 -4.9754 5.1228 6.1346 7.4549 7.96 4.1246 4.2191 2.242 1.6391 1.727 -1.5409 2.8894 3.9032 -1.8511 -1.595 1.2912 -0.6846 -2.4925 -1.1214 -2.1457 0.0925 -1.466 -2.1396 -1.8119 -1.7997 -1.4721 -0.4852 0.8631 0.6089 -0.7608 0.5307 2.1501 1.8961 -1.2541 2.6666 0.7777 -1.0071 0.0089 2.696 3.2534 -2.8377 -2.4226 -1.8114 -1.8044 -1.2249 -1.1508 0.4868 0.0237 2.2982 -2.0507 1.5594 -1.6065 0.1996 2.9119 3.169 4.3335 2.7756 3.0493 -0.6539 -1.0153 1.2085 -0.1541 -2.0791 -1.0185 2.039 0.1972 -0.1904 0.0991 -0.0945 -0.0927 -1.1448 1.2473 -1.2408 1.1514 0.4269 -0.7895 1.0411 0.8363 -0.4855 -0.349 1.4815 0.9591 0.7864 -0.8659 0.5787 -0.3338 -0.7803 -0.7645 1.12 -2.0503 2.2211 -2.2154 2.0834 -1.1348 -1.68 1.6019 2.3664 1.6693 -1.5827 0.9922 -0.6317 0.1806 -1.5815 -0.5939 0.0214 -1.7136 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0398FC4300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.0967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17417816107045786235 105312 117 17561080289383721414 10670039 82 18413668015272546606 11479125 193 14565378555634812156 12107183 9 17903629688454306642 12107698 1 18338795718886355758 12166972 35 18272087232011943856 12596602 18 17603304873322540939 12978246 48 18337958878731922657 13583140 156 17313382271423747489 14251764 38 18411708707153592276 14347329 18 18272930492837257186 14466204 15 18408601431896590394 14856354 85 18271526511194834063 15021287 119 18187363199660765226 15163728 17 18200603488169760551 15183329 4 18187363234221307730 15274700 232 16388723504266588474 15289351 153 18266739268486868600 15297060 5 17845940610719269584 15484559 13 12023141344675033947 15604295 49 18129940217786407328 15876981 60 18264490753452331335 17844677 252 18335708307605762730 21033648 29 17703493446777198722 21236236 1 18412543202050588567 21623110 236 18335424620957992157 21859007 373 17846484912768632530 22122407 14 18262530307071265880 23569943 247 16879328045048322578 392239 28 18188511141513773299 397830 11 11675174713020760750 4197921 191 18334016112023555742 5895379 119 18342460326944200408 6371009 1 18410846689915765468 6700243 42 17483432932717388318 7808743 9 18270399365746656969 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.25 15.69 3.76 1.45 15.07 3.23 0.1 0.72 0.3 -3.51 -0.15 -0.59 -0.09 -2.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1223.874 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 80 54 62 88 21 81 85 83 76 94 29 65 36 60 43 50 86 19 87 2 68 92 67 98 97 31 20 16 79 106 45 28 78 55 101 30 90 91 9 84 71 96 105 95 42 66 38 56 34 107 93 74 52 24 72 32 48 7 61 40 47 33 46 35 57 73 63 70 11 64 3 44 100 10 69 18 59 37 102 13 99 53 14 75 5 41 27 15 17 77 4 103 82 26 25 89 8 51 23 22 39 104 49 6 12 58 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 1.45 10 0.2 11 -0.01 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.19 20 0.54 21 0.08 22 0.19 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.19 31 0.42 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.36 7 -0.57 8 -0.76 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 10 12 13 14 15 16 rings 6 11 18 19 22 23 25 rings 6 17 21 24 26 27 28 rings 30 0 0 0 0 0 0 0 1 2