56074601 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 8 8 8 8 8 8 7 7 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 5 -1 8 1 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 18 18 20 21 21 22 22 23 23 24 25 25 25 26 26 26 13 25 19 26 17 19 8 8 9 17 29 16 10 11 12 19 14 27 13 28 14 30 16 18 21 22 20 20 31 32 23 33 24 34 24 35 36 37 38 39 40 41 42 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 18 15 31 20 32 17 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 6.3324 3.9849 -0.0927 1.9174 -4.9412 -4.1899 0.9696 -4.6572 2.3387 3.3221 2.6973 4.6642 5.023 4.0395 -3.8801 -4.8732 -0.1117 -2.5727 2.9806 -1.396 -4.124 -6.1103 -5.3612 -6.3544 6.6278 3.7672 2.0014 5.4503 0.7729 4.2494 -2.5973 -1.3622 -3.366 -6.8947 -5.5517 -7.3177 6.1858 6.3426 7.7142 4.6488 3.6358 2.8948 1.3809 -2.9181 1.8856 -2.4015 2.5959 1.223 -0.1118 1.4423 0.2513 -0.6796 1.5616 -0.3003 1.01 1.9409 -0.0971 0.3412 0.7015 0.5463 -2.0563 -0.059 -1.1791 -0.3024 -1.8227 -1.3845 2.7366 -4.3048 2.3426 -1.0008 -1.0806 2.974 1.6003 -1.1066 -1.5352 0.0274 -2.6646 -1.8856 3.4334 2.9691 2.856 -4.8614 -4.4549 -4.6689 0.0603 -0.2136 0.7687 -1.0841 -0.7843 -2.3238 0.1407 -1.1822 0.1145 -0.2199 0.4313 -0.2377 0.079 0.4135 0.5701 -0.3056 0.4542 0.6337 -0.556 0.3668 1.4159 -0.3357 1.386 0.5102 0.3932 -0.4952 0.7004 -0.5091 -0.0963 0.6694 0.9009 0.0836 2.1099 -1.0128 2.0453 0.487 -0.3271 1.4248 0.3276 -0.1667 -1.5708 0.0555 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0357A16900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.3144 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.755 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261951977003981696 10411042 1 17981331089269586838 10595046 47 18273217486862773625 10835480 77 18409726240602567709 11719270 70 18412541025256563354 11963148 33 18337950211672906018 12107183 9 17624713262188996379 12236239 1 16988571203492644969 12730499 353 18413110589264168584 13073987 5 18342746191488069345 13533116 47 18202285788035976338 14573314 32 18261111855287850845 14840074 17 17346882260566171997 14910302 57 17822292345327155031 15419008 42 18045200674909753870 15483637 11 18053102006202554254 15537594 2 17703789240715561367 15961568 22 17241052139973003805 17492 89 18198066876553675074 17844677 252 18410863144315550609 19489759 90 17313381258096516625 19958102 18 17895469233860241247 20645477 70 18412827954087489074 21033650 10 16734117729983364213 21521721 280 18059017323483778640 21623969 137 18341335564834237614 220451 1 15123518011897440956 22224240 67 18201438151361616632 22393880 68 17968939674142744515 23557571 272 17894912936309793877 23559900 14 18264767662446048770 239999 70 18187086178401668922 314194 84 18060134336628271603 32027 91 18119808002201228098 335352 9 18271815657842426012 33824 294 18341899593473329322 34797466 226 17458637734904650311 351380 3 16773799203666988833 4073 2 18333737918333164379 46194498 28 18041001794907248189 5104073 3 18129668486881774323 5283173 99 18187643566346438009 59755656 215 18411142437685933550 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 489.89 18.02 3.4 1.14 6.21 3.15 -0.31 -3.13 0.14 -5.26 -0.62 1.76 -0.11 3.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1044.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.2 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 71 116 96 105 37 50 97 36 26 16 101 124 22 38 123 94 51 10 69 67 88 35 125 114 90 34 61 45 78 121 48 110 54 55 127 28 81 104 74 91 106 68 58 53 25 103 117 6 108 122 32 85 44 87 20 27 31 49 109 12 79 63 107 112 24 76 18 33 100 128 80 93 29 52 2 120 42 56 92 75 62 17 59 98 66 40 23 113 11 119 5 126 99 82 84 21 111 72 19 9 60 102 47 86 41 70 39 73 95 4 7 14 13 77 83 3 115 43 118 89 57 64 15 46 30 8 65 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.36 10 0.09 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.03 16 0.13 17 0.62 18 -0.18 19 0.63 2 -0.43 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 15 16 21 22 23 24 rings 6 9 10 11 12 13 14 rings 26 0 0 0 1 1 0 0 1 5