44494700 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 63 64 65 66 67 68 69 70 71 72 73 17 16 8 8 8 8 8 8 7 7 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 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 2 2 3 3 4 5 5 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 21 22 22 23 23 23 24 25 25 25 26 26 27 27 28 28 29 30 30 31 31 33 33 34 34 36 36 36 37 37 37 38 38 38 35 6 7 10 27 14 20 19 22 61 32 15 17 19 16 25 24 32 60 32 36 66 14 15 18 39 16 40 41 42 43 44 22 23 45 46 47 48 21 21 24 26 49 50 51 52 53 28 54 55 56 29 57 30 31 29 58 59 33 62 34 63 35 64 35 65 37 38 67 68 69 70 71 72 73 1 2 2 1 1 1 1 2 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 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 13 14 15 18 39 1 1 14 3 16 13 40 2 1 17 9 22 23 45 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 -0.0638 0.2889 0.2815 1.4831 0.8211 -0.9766 1.52 0.1244 -0.4488 0.4177 0.1429 0.0817 -1.6469 -1.0238 -1.719 -0.8119 -0.2325 -3.0533 0.5031 0.2461 0.3502 1.0512 -0.19 0.1811 1.5846 0.3826 0.1895 0.1959 0.2953 1.3539 -1.0533 0.1173 1.2757 -1.1317 0.0328 0.0497 0.7697 -1.3884 -1.0295 -1.7096 -2.0333 -2.4841 -1.6777 -0.7158 -1.076 -3.7085 -3.5068 -3.0502 1.3287 1.9092 -1.0475 -0.234 0.7205 2.4789 1.8166 1.3948 0.4724 0.1381 0.3127 0.1895 1.6494 2.3323 -1.9726 2.1914 -2.1068 0.0012 0.5756 0.2867 1.8079 0.7795 -1.8916 -1.9666 -1.4234 0.9255 2.6749 -0.0641 0.8899 3.7266 3.2973 3.4271 -5.1055 1.5909 1.1581 -2.7549 -3.9754 1.4292 0.1834 1.2717 0.3785 2.9956 1.7142 0.6474 -1.065 -0.7484 3.5057 3.1757 -2.3994 0.2965 -1.7686 2.1817 -3.4152 -3.1004 2.0425 1.9325 -4.0446 1.6541 1.544 1.4048 -5.1455 -4.8737 -5.587 2.3026 -0.6651 0.2557 1.9316 0.8325 -0.5916 3.5766 0.8463 2.5585 1.983 4.4742 2.8378 2.6901 4.242 2.7849 0.9107 -0.4032 -0.2735 -1.5407 -4.4712 -3.8942 -1.989 4.0692 2.2276 2.0308 1.5486 1.3521 -3.0612 -5.956 -4.0639 -4.5746 -5.7666 -5.8138 -4.8015 -6.4859 7.8108 1.788 -1.3078 -4.7552 -1.9361 1.4452 1.6298 -0.5382 -3.6462 0.9649 -0.4831 1.478 -1.4352 -0.7541 -2.972 0.7473 -3.9745 -0.895 -4.0507 -2.2414 -3.5982 -3.3231 -5.4864 -1.8341 1.3044 -4.5532 3.4861 -2.7896 -4.1458 4.2413 4.0684 0.0816 5.5786 5.4057 6.1608 2.3249 3.6399 2.5639 -1.2102 -0.8923 -3.2361 -3.3997 1.2313 1.2464 -3.5808 -1.0256 -1.4264 0.1634 -3.7541 -3.4248 -5.9654 -5.7363 -5.9483 1.4456 0.5 2.2186 -5.612 -2.572 -4.8874 0.1761 -1.5593 3.8071 3.4983 6.1548 5.846 1.9131 1.8061 4.1982 3.4587 4.2734 1.6177 3.0634 3.1881 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6EF6C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.3626 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.966 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 15892967265886334877 10190108 129 16533337179056918991 10940486 97 15663005525802333512 11285246 1 14445892453664372742 14725015 67 15381243666228595383 15320467 1 15596007896738176810 15351339 4 15601635171616551883 15439362 3 15388841055453806844 15927050 60 15675382697820056750 17627616 140 15892122780562344043 17899979 19 15751111406400776603 19311894 1 15159443588041850395 19958102 18 15527325803481676232 20771845 165 14734408363700959908 21796203 349 17052404334913075051 23559900 14 15163383164100082513 24771750 20 15677636623758273614 3027735 51 15888746296312227183 4017518 198 15890714362218185642 469060 322 16531647199419412735 5085150 59 15312839697779805955 508706 21 16105484193428357124 5265222 85 15666098490169509224 5385378 56 16109144372952803365 70634741 139 15814439148829315881 9961470 85 15173789835413655541 9981440 41 15886492211797448167 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 732.6 12.72 7.99 1.56 15.33 13.25 -0.77 -8.29 1.74 1.57 0.16 0.12 -1.04 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1509.938 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 421.7 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 54 41 47 43 28 10 26 48 52 11 57 30 44 25 21 20 22 62 46 51 17 38 14 61 32 13 53 3 58 23 31 18 56 5 8 2 59 42 24 45 12 55 29 16 34 27 6 4 15 33 7 37 50 60 39 35 19 49 9 36 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.18 10 -0.85 11 -0.55 12 -0.73 14 0.28 15 0.3 16 0.36 17 0.3 19 0.54 2 1.45 20 0.08 21 0.09 22 0.28 24 0.12 25 0.36 26 -0.15 27 -0.01 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.69 33 -0.15 34 -0.15 35 0.18 36 0.3 4 -0.57 5 -0.68 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.37 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 66 0.37 7 -0.65 8 -0.57 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 36 37 38 hydrophobe 6 20 21 24 26 28 29 rings 6 27 30 31 33 34 35 rings 38 3 3 0 0 0 0 0 1 3