40490647 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 8 8 8 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 2 -1 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 6 36 23 23 5 6 24 25 7 26 27 8 28 9 29 30 31 32 33 10 34 13 35 12 14 37 38 15 39 40 16 41 42 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 1 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 1 4 8 28 1 1 9 7 34 10 13 35 1 1 15 12 45 18 17 49 1 1 16 13 46 20 19 52 1 1 21 17 53 22 19 54 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 -5.4007 -2.9347 -1.008 -3.7089 -2.8772 -4.5037 -2.0624 -5.3051 -1.0188 0.2344 0.5894 1.2636 0.752 -0.9124 2.7332 1.9229 3.6529 3.7463 3.7077 3.1767 4.8054 4.8333 -1.6859 -4.4041 -3.0509 -2.207 -3.5524 -3.8197 -2.7415 -1.6359 -6.0365 -5.8727 -4.652 -1.3102 0.918 -5.8778 1.0382 0.7688 0.8209 1.0693 0.0032 1.0117 -1.0886 -1.3536 2.9929 1.713 3.6972 2.6984 4.7507 4.1196 2.9219 3.8927 5.6746 5.7231 0.0233 -2.3427 -2.8048 1.3696 1.5707 0.0602 2.8667 -0.0539 2.9476 2.4938 -2.5832 -2.4165 1.8508 -2.3297 -2.7071 2.5992 -0.4129 -1.861 0.7978 2.1467 0.3786 0.9197 -2.5129 2.2153 1.4065 0.7131 1.5663 -0.7904 3.7195 3.004 0.7578 -0.9906 -0.029 3.3824 2.5752 -0.8232 -1.8892 -3.5965 -3.1179 -1.4121 1.7599 0.8201 -1.307 -3.009 -3.7333 3.6104 -0.3457 0.0399 -2.2791 0.3361 0.1156 2.8258 0.4996 1.4623 -0.1703 -1.3459 -2.4802 0.8957 -0.3802 0.9352 -0.432 2.2259 0.6435 0.495 -0.2356 1.1288 -0.7567 -0.148 1.0375 -1.3241 1.6599 1.2789 -1.0949 -1.4841 1.1183 -0.1091 -1.4575 0.9782 1.7718 -0.5109 -1.245 0.8486 -0.3022 -1.4308 2.307 2.2418 3.1035 1.5958 1.3369 -0.1328 -0.9579 -0.6175 1.8466 1.5176 -1.5473 -0.4997 0.2055 0.5921 0.7821 -1.6705 2.7545 1.3771 1.2162 -2.0022 -0.7733 -1.9454 1.76 -0.419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269D69700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.6449 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.575 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17911216349230078240 10816530 23 17131267008183526720 12422481 6 18119545253766958641 12788726 201 18195251237781021108 13111901 25 18341336682644501979 13947920 75 18271817864764480748 14464042 87 18268132318319367158 14840074 17 18413110550372125265 21792938 131 17841464473334270901 338550 245 18334295362075396764 3459 110 17677338345748705051 445580 8 18412830195917882254 463206 1 18337110175950508433 57091435 65 18337401417635422655 6287921 2 17698455325331471075 6438718 38 18131064991293031582 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.72 10.46 4.61 1.92 4.75 0.73 -0.28 -0.88 4.59 -0.42 -1.37 0.44 0.96 -2.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 862.996 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 278.5 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 99 80 3 9 40 93 11 38 43 70 95 44 5 4 45 32 34 65 62 83 42 23 27 20 92 64 90 81 21 86 78 24 89 33 82 76 19 79 15 6 58 39 73 63 10 74 14 46 12 101 54 47 17 67 51 77 8 57 30 72 96 91 37 2 102 100 22 87 50 16 94 66 60 36 61 71 41 56 85 26 53 97 7 13 25 84 98 48 52 31 88 55 28 75 68 18 35 29 59 49 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 -0.29 12 0.14 13 0.28 14 -0.11 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.9 20 -0.29 21 -0.29 22 -0.29 23 0.91 3 -0.9 34 0.15 35 0.15 36 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 6 0.28 7 0.14 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 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 3 acceptor 3 2 3 23 anion 4 11 12 14 15 hydrophobe 4 4 5 7 9 hydrophobe 23 1 1 0 4 4 0 0 1 1