53233903 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 8 8 8 8 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 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 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 13 14 14 15 15 15 16 18 18 19 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 31 32 32 32 19 30 20 31 17 25 32 8 11 9 12 15 17 38 9 13 14 13 16 17 12 19 20 33 16 34 18 35 36 37 21 22 23 24 25 39 26 40 28 41 29 42 27 27 43 44 30 45 31 46 47 48 49 50 51 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 4.2173 5.5503 -2.7367 -7.5531 2.287 2.6232 -3.3857 1.2362 1.4064 -1.1442 3.4956 3.6613 -0.0388 0.2953 -4.7279 -0.9764 -2.4648 -5.7064 4.5683 4.929 -6.1818 -6.1396 5.913 5.6841 -7.0904 -7.048 -7.5236 6.4209 6.8436 5.3503 6.7147 -8.4792 -0.1623 0.4123 -5.0158 -4.7255 -1.8053 -3.1106 -5.8477 -5.7758 6.4768 5.4346 -7.3844 -8.2271 7.4384 7.6703 5.2347 7.3308 -9.4078 -8.0269 -8.7414 2.7722 -0.9299 1.5923 1.6449 1.0737 -1.6401 -0.472 0.2355 -1.1387 -0.128 0.5525 -0.7851 0.72 -1.9777 -0.0875 -1.4827 0.4037 -0.3044 1.5125 -1.397 0.7839 -1.5943 1.4489 -2.3786 0.5827 -1.7957 -0.7072 2.7531 -2.5243 3.5208 -1.621 1.3676 1.7841 -3.0415 -0.6874 0.9606 -2.1837 -1.4204 1.7922 -2.4499 0.5942 -2.9235 -2.8004 -0.935 3.0928 -3.2022 4.5606 -1.361 0.9343 0.7491 2.3255 0.2538 1.5267 -0.815 1.5807 -0.4099 0.0815 -1.6483 -0.4431 -0.1941 -0.7658 -0.1323 0.1099 -0.7255 -0.2368 -2.022 -0.5203 -1.0613 -0.9041 -0.1164 0.412 -0.1725 -0.5965 -0.3989 -0.1867 0.8665 0.4427 1.1741 -0.1886 0.6117 0.2072 1.6411 2.6302 -0.9214 -0.0394 -2.8929 -2.3431 -0.5073 -1.8799 -0.4048 -1.1593 -0.7423 -1.0862 0.6816 1.9675 -0.3167 0.456 0.4762 2.4893 2.2434 3.4129 3.0914 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C48EF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.3105 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.952 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18193548971265941186 10677351 14 18260543433614868375 10816530 90 15051445076853088872 11408170 132 10807946980663891874 11456790 92 18412539890952609608 11475781 23 14764346041651443791 12166972 35 17167583769399714710 12616971 3 18201142317660350366 13008946 62 17537179291162921716 13383665 225 17315089981018665302 13533116 47 18410847777191363636 13782708 43 17531236206589975982 13947935 32 18412542089813185456 14347424 109 18409729577965840626 14849402 71 18268994361701608929 14856354 85 17346311648876216431 15183329 4 17060620023160612317 15475509 35 16660908995190710698 15510794 2 17676198083650007359 1577012 14 18202282524224633181 16112460 7 18409451422740471235 20105231 36 18335143046823299238 21130935 74 18335702771371910275 21267235 1 18335699400091367894 21521721 280 18409167744208056794 21781051 124 15574720174924161362 21781055 127 17346609552002807986 2303208 19 17603578617294509935 23081809 10 17917138494397018655 23522609 53 18130234864509825597 23576562 1 10590885780575807931 2747138 104 17095526193080017845 3178227 256 18336542733999748722 3383291 50 16153715353792039329 3663271 9 18412829118640518979 397830 11 17967530220368120487 4073 2 17968938737961043802 4093350 32 17704077322090594716 5104073 3 18262230126979627458 54076057 127 18410012174255822390 5758199 1 18411141380981638373 58083652 198 18336815443048292277 68570916 9 18341609373547864135 9831232 110 18271528581247719382 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 620.12 26.14 2.99 1.49 30.31 1.26 -0.51 2.06 -12.7 -6.47 -0.52 3.11 0.16 -2.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1392.519 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 13 53 78 27 79 64 19 51 48 41 75 29 38 80 24 74 46 58 44 77 47 73 7 65 18 50 45 33 31 35 68 21 11 40 71 67 34 69 16 26 59 60 54 70 63 76 39 36 8 30 23 4 66 25 52 17 62 20 9 61 28 12 72 55 6 56 37 10 49 32 3 57 43 2 42 22 15 5 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.28 10 0.09 11 0.36 12 0.36 13 -0.15 14 -0.15 15 0.44 16 -0.15 17 0.54 18 -0.14 19 0.09 2 -0.28 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.01 31 -0.01 32 0.28 33 0.15 34 0.15 37 0.15 38 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.62 7 -0.73 8 0.31 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 19 23 28 30 rings 5 2 20 24 29 31 rings 6 18 21 22 25 26 27 rings 6 5 6 8 9 11 12 rings 6 8 9 10 13 14 16 rings 32 0 0 0 0 0 0 0 1 2