70175580 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 9 8 8 7 7 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 26 27 27 28 29 29 30 30 31 31 32 25 14 17 11 12 39 14 15 42 13 44 45 17 21 48 26 28 10 12 13 33 11 34 35 14 36 37 38 40 41 16 17 43 18 46 47 19 20 22 49 23 50 24 26 25 51 25 52 27 53 54 28 29 30 31 55 32 56 32 57 58 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 10 12 13 33 1 1 11 4 10 14 36 1 1 15 5 17 16 43 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 5.1406 1.2484 -1.0353 2.9799 1.4334 6.9802 -1.8867 -5.1267 5.0732 4.0916 2.7523 4.1773 6.1826 1.7291 0.4927 0.8714 -0.8879 2.0138 1.7564 3.3278 -3.278 2.8127 4.3841 -4.1604 4.1266 -3.808 -5.5349 -5.9808 -6.4542 -7.3463 -7.8143 -8.2605 5.5152 4.0566 4.4 2.3571 3.9164 4.6421 2.1829 5.7702 6.8326 1.8358 0.4982 6.4087 7.7175 0.0026 1.1144 -1.6037 0.7373 3.5421 2.6127 5.4071 -3.7815 -3.2231 -6.1155 -7.7213 -8.5218 -9.32 4.4153 -1.8845 -1.0557 -3.7393 -0.8226 -1.375 0.266 -1.1322 -2.7708 -2.0956 -2.7699 -3.2684 -1.8512 -1.7983 0.2471 1.4908 -0.2832 2.2736 3.2932 1.9776 0.0183 4.0168 2.701 0.6441 3.7208 -0.8535 0.3838 -0.5237 1.0012 -0.782 0.7246 -0.1685 -3.6393 -1.0149 -2.256 -3.2816 -2.4648 -4.0813 -3.824 -0.9918 -2.3913 -0.9002 0.4684 -0.8032 -0.7627 2.1584 1.2208 0.9253 3.5314 1.1877 4.8102 2.4702 1.3392 -1.4004 1.7018 -1.4776 1.2035 -0.3904 -0.9303 -1.3262 1.8303 -0.7828 0.7372 0.2686 0.088 1.1929 -0.3697 0.5847 0.2989 -1.4913 -0.8501 -0.1993 0.4942 1.3074 0.8869 0.7085 -0.208 1.0714 0.1508 -0.7613 0.5181 -0.718 -0.3983 1.0801 -0.6352 0.3483 -1.5002 0.4299 -1.3961 -0.4299 0.1406 0.4073 1.624 1.1829 -2.1903 -2.0571 -1.4103 -1.3915 -1.5473 1.6673 -0.5805 0.8887 -0.0784 1.3879 2.3443 -0.6337 -0.5007 1.7862 -1.4753 0.8002 -1.4651 1.8057 -2.2603 1.1785 -2.0661 -0.3417 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042ECB5C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6964 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.004 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18264768934147200147 10369192 42 17971472051058375989 10816530 90 18335138713674998866 11135926 11 18198920264864198609 11204353 107 18337678619147093571 11386260 185 18336531760590520605 11763715 3 17691719717495855134 11973864 48 18115030831539654267 12857493 111 18337106774337208580 12977781 61 17824562960822982626 13533116 47 18201997738060142161 13540713 4 18041856128564393659 14117953 113 18411987984246530500 14170010 4 18342451539250962138 14918310 93 18261663827980265656 15064986 96 18335133250440039480 15183329 4 16443639978135501487 15328829 1 17346595279035088822 15419008 47 17968374554919479509 15439362 3 18337388361525764256 15444296 7 17917702522361331822 15979999 66 18408604730036315964 16090146 7 16845304855326323638 18365409 1 17131537445115906646 20554085 129 16950279598632735218 21049683 271 18335990796284075524 21781055 127 15358251581887414473 23522609 53 17631192882566498673 23559900 14 18334573525911838707 24771293 8 18201159859034559954 24771750 20 18263938794314367428 25147074 1 17774455901416488057 255183 451 18200317602393239670 3411729 13 18188484787135794704 34797466 226 18334287683417377745 4066623 53 18187646860349257404 4144715 1 18187650228420865713 44802255 64 17541687323038298428 46194498 28 18336539448096150541 6669772 16 18269282433921588332 9962374 69 18272358785947049095 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 614.63 20.46 4.94 1.33 35.44 3.36 0.03 -3.61 5.82 -14.1 1.57 0.52 -0.12 1.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1328.004 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 142 15 99 161 5 58 49 76 28 19 139 129 148 137 16 160 130 143 33 21 141 119 158 96 31 54 105 71 41 90 162 10 82 113 60 124 27 13 63 150 144 102 68 38 133 136 131 34 2 115 8 80 93 108 120 159 103 88 122 114 69 50 53 89 87 61 65 112 36 42 24 95 153 132 72 4 66 30 17 9 73 12 18 70 81 29 134 56 107 127 98 128 43 111 48 39 62 165 92 126 157 145 6 22 154 146 83 45 75 97 138 40 20 55 86 32 91 52 77 35 140 152 149 125 100 14 121 164 123 85 104 116 57 109 25 23 79 74 117 101 11 151 156 155 26 7 51 118 110 37 59 78 46 44 67 106 47 147 135 163 64 84 94 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.19 11 0.33 12 0.27 13 0.27 14 0.57 15 0.36 16 0.14 17 0.57 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 0.16 28 0.31 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 39 0.36 4 -0.9 42 0.37 44 0.36 45 0.36 48 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.99 7 -0.55 8 -0.62 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 13 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 1 8 acceptor 5 4 9 10 11 12 rings 6 18 19 20 22 23 25 rings 6 27 28 29 30 31 32 rings 6 8 21 24 26 27 28 rings 32 3 3 0 0 0 0 0 1 6