70463208 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 60 61 62 8 8 8 8 8 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 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 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 25 26 27 28 28 29 29 6 46 13 15 18 21 30 62 30 7 9 31 8 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 44 45 47 48 49 16 17 18 50 19 51 20 20 52 53 22 54 55 23 24 26 56 27 57 26 27 28 58 59 29 60 30 61 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 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 6 1 7 9 31 3 1 28 25 60 29 30 61 3 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 60 61 62 6.5191 4.3707 -0.147 -8.6765 -9.0531 5.2476 4.51 3.1005 5.4977 2.3519 6.2944 0.9346 5.681 0.2639 3.4585 2.1035 3.8852 1.1752 2.9567 1.6018 -0.5141 -1.9971 -2.5067 -2.8661 -4.7543 -3.8852 -4.2446 -6.192 -6.822 -8.2934 4.6693 4.4479 5.097 3.1489 2.518 6.0478 4.5454 2.3042 2.9283 7.321 6.3572 0.9667 0.3343 5.69 6.2878 6.3575 0.8246 -0.7488 0.192 1.8393 4.9261 3.2876 0.883 -0.2619 -0.0083 -1.8416 -2.4798 -4.2354 -4.9063 -6.7813 -6.2964 -9.6503 -1.6346 1.4833 2.1061 -1.5835 -0.0674 -1.5731 -2.9065 -2.8766 -1.2154 -4.2062 0.0639 -4.1698 1.3045 -5.532 2.0979 1.7846 3.0373 2.4107 3.6632 3.35 1.137 0.9164 -0.2453 1.873 0.5061 -0.4504 1.6678 0.2926 -0.5573 -0.6761 -0.7797 -3.1409 -3.7177 -2.6359 -2.0815 -2.0387 -1.1297 -4.4844 -4.9905 -0.0572 0.2108 -3.8569 -3.4294 1.1873 2.1791 -1.8309 -6.2853 -5.4843 -5.8629 1.0483 3.3315 4.3997 3.8421 1.487 0.1817 -1.0005 2.7821 -1.378 2.4255 0.8886 -1.1603 -1.7009 -1.1821 1.0824 -0.3547 -1.3387 0.3238 -0.5314 -0.7183 -0.1132 0.9402 -0.2495 1.1935 0.3238 0.5598 0.2303 0.265 0.3721 -0.6738 -0.4597 -1.5056 -1.3986 0.6262 0.5661 -0.0142 1.091 0.4559 -0.0692 1.0358 0.3972 -0.4436 -0.4104 -1.0171 -1.7884 -0.2695 0.9535 -0.5947 1.4147 1.4736 -1.3097 0.2571 0.829 2.2791 1.3737 -0.2175 -0.5304 0.8218 -2.1207 0.7929 0.6425 -0.8107 1.1237 -0.7697 -2.2322 -2.0481 1.6361 0.4341 -0.4249 1.5443 -0.5126 1.4487 1.0912 -1.1753 -1.3578 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04332EE800000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18410859850329076130 11719270 70 18410290350201881697 13165054 160 18335154103081508755 13533116 47 18343302591226441649 1361 2 18410294692540782458 13692114 37 18269543000517720682 14117953 113 18409172121655379414 14918310 93 18040705953001135822 15145344 10 17313092039869362859 15483637 11 18049445043550285426 1768 124 18343580741940136804 17852330 134 18193255431657350165 19301679 30 18410291376314735985 20028762 73 18342739594244495414 21057603 10 17917438665266370163 21133410 58 18260823838933965259 338550 245 18339363071539873598 5309563 4 18193278495045821782 86090 222 18340208497392844098 99344 41 18411978070812898179 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 588.04 21.41 5.98 1.15 43.9 7.04 -0.11 5.68 -1.48 -8.51 -1.42 -0.54 -0.53 -1.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.791 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 5 49 76 26 45 63 1 70 27 56 77 41 71 58 51 20 17 30 37 57 12 53 22 54 19 46 62 7 55 72 48 13 47 50 2 33 36 59 9 68 10 14 21 78 64 3 32 42 25 73 40 79 69 28 80 74 15 60 29 81 65 18 67 8 35 75 23 43 4 16 39 31 38 61 11 24 66 44 52 6 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.68 13 0.28 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.14 23 -0.15 24 -0.15 25 0.03 26 -0.15 27 -0.15 28 -0.18 29 -0.14 3 -0.36 30 0.71 4 -0.65 46 0.4 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.28 60 0.15 61 0.15 62 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 30 anion 4 7 8 10 12 hydrophobe 6 15 16 17 18 19 20 rings 6 22 23 24 25 26 27 rings 30 1 0 1 1 0 1 0 1 1