56935872 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 8 8 8 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 19 19 19 21 21 21 11 51 20 55 20 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 14 37 38 18 39 20 40 41 16 17 42 43 18 44 45 19 46 47 48 21 49 50 52 53 54 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 1 9 13 36 1 1 13 11 39 18 48 16 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 5.7318 -8.8618 -7.5071 -0.2424 0.8938 -1.6185 2.3027 -2.7162 3.404 -4.0934 4.8212 -5.1903 5.0836 -6.5693 4.7273 5.6646 3.2437 5.4395 2.3094 -7.6574 0.8347 -0.251 -0.0353 0.7021 0.8661 -1.6106 -1.8318 2.4488 2.3649 -2.7084 -2.5131 3.2591 3.3101 -4.095 -4.3032 4.952 -4.9919 -5.1747 4.964 -6.7901 -6.5874 4.9552 4.9277 6.7023 5.5449 3.0391 3.0057 5.5706 2.5188 2.5174 6.633 0.5796 0.5821 0.2147 -9.5907 2.9993 0.0919 -1.5675 1.0334 2.0222 1.5526 1.5263 0.5296 2.5118 1.0695 1.9926 0.0373 0.6687 0.591 -2.8851 -1.7688 -2.5387 -0.474 -3.6509 -0.4309 -3.3101 0.8002 0.0937 2.9513 2.2835 1.7829 2.4886 0.5737 1.3217 0.2798 -0.3968 3.4636 2.7537 1.3446 1.9823 1.8959 -0.8679 -0.2627 0.6635 1.4639 0.8911 -3.7995 -3.1046 -2.0824 -1.6347 -2.3231 -1.6326 -0.484 -4.5695 -3.8681 2.6695 -2.4204 -3.1168 -4.1397 -0.5516 -0.1664 -0.4 0.369 0.3378 0.0532 -0.0842 0.3968 0.2137 -0.0054 -0.1752 0.2765 0.0857 -0.3984 -0.2683 -0.0433 -0.5183 -0.2159 0.2087 0.2677 -0.0533 0.1195 1.4095 -0.189 0.6047 -1.0124 -1.1564 0.446 -0.1218 1.4722 1.2817 -0.3371 0.5219 -1.0728 -1.2369 0.3956 1.3611 -0.5018 1.141 -1.4805 0.356 -1.322 -0.6043 1.0132 -0.3542 -1.6004 -1.2717 0.3507 1.2877 -0.2934 1.3222 -0.0079 0.7038 -0.9278 0.4731 -0.2703 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0364C5C000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.2427 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18408604756011756858 12838863 1 18190736441649209466 13533116 47 18272931626598100000 1361 2 18408886248115017552 13989917 61 18413110541508845438 15110567 62 18337955593587797618 15119646 104 18343305838548297313 15328684 2 17274554126728186931 15483637 11 18122063375322312298 15510794 2 18259988189840116659 15876981 60 8394276489991469956 19427546 62 18193838365640489512 20281389 69 10303821981950302793 20609170 109 15727788485150736794 20645477 70 18334574617108228144 21197605 99 18413110584605919030 33532 11 18412824703371921125 59755656 215 17966968322766011465 6025842 7 18410577310496024636 6441014 3 17403174794903637534 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.56 22.57 4.23 0.67 51.3 2.82 0 2.96 -2.02 -8.46 0.18 -0.09 0.02 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 765.803 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.5 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 61 40 16 32 60 37 33 3 46 45 25 4 48 5 58 52 12 51 7 20 38 49 10 34 15 14 11 35 2 56 39 23 26 36 59 54 30 19 9 28 44 50 47 31 18 13 24 8 57 22 43 42 29 55 17 62 6 63 27 41 21 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.68 11 0.42 13 -0.29 14 0.06 16 0.14 18 -0.29 2 -0.65 20 0.66 3 -0.57 39 0.15 48 0.15 51 0.4 55 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 3 2 3 20 anion 5 15 16 17 18 19 hydrophobe 21 1 1 0 1 1 0 0 1 1