51753223 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 55 56 57 58 59 60 61 8 8 8 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 23 24 24 24 25 25 26 26 26 27 27 27 28 28 29 13 20 29 17 6 13 41 12 15 17 7 8 30 9 31 32 10 33 34 11 35 36 11 37 38 39 40 13 14 42 16 18 20 43 44 19 24 21 22 45 23 46 25 26 47 48 23 49 27 50 51 52 28 53 54 55 56 57 58 59 29 60 61 2 1 1 2 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 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 12 5 14 13 42 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 50 51 52 53 54 55 56 57 58 59 60 61 1.219 -3.0105 -2.4231 2.3967 -1.1249 3.7267 4.1424 4.7418 4.4302 5.0288 5.4512 -0.0121 1.2455 -0.2229 -1.8642 -0.8933 -1.4795 0.2634 -1.0773 -3.0237 -0.6107 0.0796 -0.5908 -1.4226 -4.1437 -1.0401 -0.7867 -4.8648 -4.1342 3.6952 3.3672 5.0478 5.6816 4.3854 3.5006 4.8023 5.8225 4.1424 5.5821 6.4251 2.3053 0.1687 -1.2155 -2.3004 0.7819 -1.5973 -0.6912 0.4316 0.4631 -2.0806 -2.0164 -0.5987 -4.4115 -2.0741 -0.3971 -0.9748 0.0188 -1.7456 -0.7945 -5.7996 -4.2696 1.8936 -1.3196 3.4728 0.7529 1.5358 1.0064 -0.0644 1.1127 -1.4137 -0.2383 -1.284 0.8496 1.2215 -0.646 0.7788 -1.2445 2.8525 -1.43 -2.6271 0.0305 3.4986 -2.8125 -3.4111 -0.4257 0.4266 4.9205 -4.8894 -0.756 -1.7906 1.9723 -0.1926 0.2722 1.5195 1.8171 -1.8384 -2.1171 -0.1193 -0.5915 -2.2539 -1.0068 0.1741 1.2034 0.1713 1.5145 -1.0064 -3.0986 2.9161 3.5166 -3.4122 -1.0161 0.4217 -0.0572 1.439 4.9477 5.3444 5.5622 -5.3667 -5.151 -5.3048 -0.8436 -2.8616 -1.5943 -0.9753 -0.537 0.0509 -0.3979 -0.4572 -1.4715 0.6858 -0.8128 1.3408 0.3133 0.2111 -0.5651 0.2562 -1.4123 1.323 -0.0398 -0.7899 1.3435 -0.8208 1.0302 -0.7694 0.2974 2.4543 -0.1273 1.355 0.3194 0.1632 -0.3738 -0.9765 -2.2364 -1.9925 0.2911 1.4471 -0.4156 -1.5664 2.0874 1.8807 0.8063 -0.1087 0.8804 1.2289 -2.0455 -2.1017 -1.6451 2.1741 1.9535 0.6991 -1.5906 3.1018 2.1008 3.0741 0.1384 1.7147 2.1326 0.4701 0.8862 0.7798 -0.694 0.6976 -0.4103 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315B10700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.7082 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18193554691159780327 12035758 1 18266465493288670307 12422481 6 18197521557345655873 12553582 1 18193860338497211030 12715332 25 18262516021693865759 12788726 201 18411427219450261236 13140716 1 18121214544171504534 14178342 30 18195251009852537108 14251751 93 18267863887237215212 14955137 171 18338526351944568723 15209289 33 18410293653174111517 16752209 62 18334860489714179290 17349148 13 18187370913168743396 19591789 44 18336263569525448223 20775438 99 17189221312691122975 22907989 373 18046662050807698100 23419403 2 17342090751679185971 23558518 356 18122635954612574820 23559900 14 18266737068830240004 283562 15 18339640049316891441 3027735 51 18340492144863247011 3178227 256 18263092170841573291 3380486 145 18047766071871287170 3383291 50 18336537232284156746 3493558 16 17406246860270987594 463206 1 18265892639019740822 59755656 215 18266456512628059773 6004065 56 18128245882550623575 7226269 152 18410565210850016896 9709674 26 18411981386590830974 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.24 8.77 5.17 1.52 9.6 1.39 0.43 -1.58 -0.49 -3.33 1.51 0.1 0.15 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.62 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.3 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 135 134 87 143 97 107 125 85 36 8 117 101 45 103 71 81 9 74 140 78 129 89 61 40 120 118 69 116 122 137 91 63 65 82 84 26 100 102 60 127 133 136 27 6 66 48 104 130 41 54 24 108 18 123 64 76 90 88 28 72 31 15 131 113 39 139 126 50 67 52 12 62 73 10 17 124 44 138 105 75 2 99 114 5 92 80 115 59 68 95 47 23 93 144 51 128 7 132 121 29 141 86 70 56 43 21 112 106 33 55 22 3 110 79 119 142 30 111 32 96 13 16 20 109 4 53 83 37 11 49 46 58 94 34 14 98 25 42 35 57 38 19 77 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 12 0.5 13 0.57 14 -0.14 15 0.48 16 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.28 20 -0.04 21 0.06 22 -0.15 23 -0.14 24 0.14 25 -0.15 27 0.14 28 -0.15 29 -0.01 3 -0.57 4 -0.73 41 0.37 45 0.15 46 0.15 49 0.15 5 -0.66 53 0.15 6 0.3 60 0.15 61 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 donor 5 2 20 25 28 29 rings 6 14 16 18 19 22 23 rings 6 6 7 8 9 10 11 rings 29 1 1 0 0 0 0 0 1 2