70494678 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 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 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 5 5 5 5 6 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 23 23 24 24 8 10 11 17 25 49 25 6 7 26 27 8 12 14 28 29 13 10 11 30 31 32 33 34 35 15 36 16 37 38 39 40 16 41 42 18 19 21 43 22 44 21 22 23 45 46 24 47 25 48 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 23 20 47 24 48 25 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 3.3622 0.9333 -6.4342 -6.4906 1.6594 2.3192 2.6324 3.1412 3.0942 3.6124 1.5953 2.106 3.75 1.9627 2.7146 3.5367 -0.2648 -1.0797 -0.6695 -2.7041 -2.2993 -1.889 -3.9764 -4.6654 -5.9466 1.2212 0.8116 3.0339 3.4899 3.3311 3.6006 4.6946 3.1307 1.387 1.2654 1.4704 4.4241 2.6778 1.124 1.5842 2.5505 4.0167 -0.8165 -0.0375 -2.9125 -2.1867 -4.3744 -4.3123 -7.289 -0.4555 -2.8337 1.6092 1.1942 1.7135 1.6329 2.1572 0.5541 -2.8116 -1.7481 -2.6956 2.6522 0.4943 2.2046 2.5923 1.5135 -2.1826 -1.9744 -1.7292 -0.8594 -1.3127 -1.0674 -0.1711 0.4233 1.1 0.7399 2.4101 3.15 1.4763 -3.7987 -2.7189 -1.8733 -1.899 -1.7307 -3.4991 3.5006 -0.3081 2.5276 2.908 1.2176 3.3869 1.4715 -2.34 -1.8874 -1.196 -0.7198 -0.1393 0.4493 2.0715 -0.5295 0.0774 -1.2179 1.0245 -1.2914 0.0455 -2.3919 0.3709 -0.9498 0.0057 -1.1722 0.9736 1.6244 -3.7561 2.2273 2.5527 0.2179 -0.8949 1.4735 0.5034 -0.7521 1.6162 0.6524 -0.347 -0.0627 -1.5437 -1.2539 -2.154 -2.4454 -0.5361 -1.9174 0.1283 0.9802 -1.6506 -1.8407 0.7342 1.9089 -4.5191 -3.7564 -4.0404 2.9493 3.5261 -1.8831 2.343 -1.641 2.6025 1.6646 -1.3717 -1.0838 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433A9D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.6489 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18131067147377593153 11370993 70 17843108458198379490 11582403 64 16413773029093290464 12633257 1 17096073801030235195 13150687 139 10302374002842385210 13965767 371 18193531532891254106 14251764 30 12830588668120794576 14713325 29 15878179118719197668 15342816 4 10807946950414016631 15420108 30 17844220004863179778 20715895 44 18131059420836311411 21298829 104 17917429787363214449 21304303 282 16912811678511528086 21344244 181 14315432641301680910 21475661 188 18040718052419666599 23559900 14 18336274452962104651 338550 245 18120108190703874977 3797600 57 16091511849023494514 44317340 157 18343300345849562951 474 4 18261397754070573639 495365 180 18202279234026314514 50150288 127 12477984454573911476 508706 21 17823695257908636005 513532 50 17561089098551296260 5951187 136 17346328089272949353 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.01 11.14 3.75 2.61 23.08 1.04 -1.45 -7.07 1.18 -2.85 -0.85 -3.12 -2.39 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1021.665 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 10 81 26 79 77 67 97 27 60 55 20 65 31 73 94 86 50 4 89 98 52 30 76 19 25 39 59 5 58 38 45 68 46 28 80 93 17 12 70 91 33 9 43 66 62 71 53 92 2 34 72 44 56 36 51 47 87 11 78 69 63 23 18 32 74 16 7 88 64 54 75 82 21 35 57 90 13 8 83 24 3 29 42 41 61 48 84 85 95 15 49 40 22 14 6 96 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.28 11 0.28 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.15 22 -0.15 23 -0.18 24 -0.14 25 0.71 3 -0.65 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 0.14 6 -0.14 8 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 25 anion 6 17 18 19 20 21 22 rings 6 6 8 12 13 15 16 rings 25 0 0 0 1 1 0 0 1 1