53299590 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 14 15 16 18 18 19 19 20 20 21 21 22 23 23 24 11 8 11 33 16 17 17 44 45 6 7 25 26 8 27 28 9 29 30 31 32 12 13 11 15 17 18 34 19 35 15 16 20 36 21 22 37 22 38 23 39 24 40 41 24 42 43 2 1 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 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 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 1.2225 0.022 2.4776 0.2571 -2.9107 -2.1862 -4.1113 -0.9749 -4.8148 2.0071 1.0684 -5.8538 -4.4267 4.2671 3.3505 3.7808 1.6256 -6.5049 -5.0776 5.6339 4.6918 -6.1168 6.5227 6.0506 -3.244 -2.2241 -1.8667 -2.8816 -4.8202 -3.7866 -0.5189 -1.2762 -0.0451 -6.1639 -3.6169 3.6928 -7.3136 -4.775 6.014 4.3472 -6.6234 7.578 6.7371 0.0068 -0.2908 -2.8529 -1.9471 1.5295 0.7564 -1.415 -2.7053 -1.1538 -2.9908 0.1303 -0.8356 -1.947 0.1209 1.3283 -0.0302 -1.0886 1.281 0.48 1.3094 2.5168 -0.2531 2.332 2.5073 0.8166 2.1107 -1.4878 -0.5628 -2.635 -3.5503 -1.9895 -1.1112 -3.9415 -3.0741 -1.1807 -0.8059 1.3487 -2.1125 1.3022 3.4498 -1.2621 3.3551 3.4328 0.6406 2.9513 1.7313 0.071 -1.0655 0.6995 -0.2812 -0.578 0.2907 -0.1043 -0.6225 0.7774 -0.2648 -0.1639 -0.2288 0.6658 -0.8646 0.1342 0.0731 -0.0511 -0.3327 0.9965 -0.5339 0.3725 0.0098 0.3966 0.4283 0.2467 1.3338 0.2397 -1.1515 -0.0355 -0.5625 -1.6701 0.4812 1.8269 1.3632 1.1412 -1.5891 0.2131 1.7214 -1.0004 0.5161 -0.1292 0.6543 0.6126 0.2886 -0.6917 -1.0832 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D498600000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.175 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186525414671010161 100830 2 17126787336194146705 10906281 52 17895483643533184438 11720765 8 17625553284615068151 12107183 9 18261661598470649290 12633257 1 15430333433742088955 12788726 201 17059779880545139609 12857493 111 18057329375819340726 12895837 130 18272370927439176157 13167372 99 18410571795224545562 13177829 73 18408882953468951883 13402501 40 18408040702130265077 13782708 43 11530474536949629088 13785724 45 17977377232165280674 14251764 30 8718830881295445208 14294032 229 17988082313796689567 14347329 18 18339916103817658187 14394314 77 18341900633141245929 14765038 42 18200607916887756457 14790565 3 18192713565054643324 14950920 106 13767935611218118719 15183329 4 18334849537083376818 15519825 34 16371584720928184835 15604295 49 18054504983915179616 18608769 82 18339645650777191611 20621476 66 18411140250867234224 20715895 44 18412827975736113234 21033648 29 18129932516234045850 21279426 13 18412266112546827790 21304253 335 18333735731920699078 21401589 2 18259987080979126715 21421861 104 17677314049508835690 21774942 28 17417539003659980952 23522609 53 17531820189931676372 2748736 6 18411691072165489985 2838139 119 18341326777215183550 3459 39 18338497691132047393 3680242 22 18261670359623132058 4073 2 18114465668923045410 5104073 3 18040712584457353226 5283173 99 18339921618687716544 5385378 56 18260829259198640882 6328613 192 18115310115481163516 636775 72 18124871511525520672 7226269 152 18273496771406332313 7808743 9 18410289233716411915 7970288 3 9223223044940794985 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.1 18.17 3.42 0.86 4.76 1.03 0.01 -15.12 3 1.68 -0.01 0.6 0.06 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1017.872 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.4 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 3 120 5 6 41 100 39 51 79 105 42 53 123 74 70 116 25 104 11 96 15 50 111 89 94 80 115 21 35 113 75 67 108 9 110 45 54 38 58 63 64 31 24 114 17 57 65 66 60 117 43 119 46 47 22 1 102 76 26 7 49 95 118 2 82 103 32 93 68 99 121 29 97 12 69 83 81 33 48 20 13 8 27 44 88 92 19 52 16 30 61 28 90 10 4 101 73 106 98 18 109 87 55 14 77 86 112 85 23 91 40 34 78 71 37 84 124 56 122 59 107 36 62 72 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.09 11 0.54 12 -0.15 13 -0.15 15 -0.15 16 0.31 17 0.41 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.62 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 7 0.14 8 0.3 9 -0.14 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 7 1 1 acceptor 1 2 donor 1 4 donor 3 3 4 17 cation 6 14 16 20 21 23 24 rings 6 3 10 14 15 16 17 rings 6 9 12 13 18 19 22 rings 24 0 0 0 0 0 0 0 1 9