22518608 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 13 14 15 17 17 18 18 18 19 19 20 22 22 23 23 24 25 26 26 27 27 28 28 29 12 18 14 20 25 13 21 11 12 13 12 16 15 23 16 24 21 22 37 14 30 31 15 17 16 19 32 21 33 34 20 35 36 25 26 24 38 39 27 28 40 29 41 29 42 43 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 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 0.0832 -0.8879 -4.2635 4.2017 -2.4238 2.2903 2.3684 5.6 4.3269 -2.8808 1.5342 1.739 3.6114 0.8211 4.3275 3.6891 1.3596 -0.6043 0.3557 -0.9116 -2.0704 -4.2918 6.2263 5.6013 -4.9535 -5.0206 -6.344 -6.4111 -7.0726 2.2265 0.8563 2.4188 -0.4764 -0.0989 0.553 -1.8506 -2.4265 7.2491 6.1055 -4.5822 -6.8589 -6.9798 -8.1551 1.0356 -2.5242 -1.6889 -1.9065 2.9794 -0.561 1.7098 0.0691 2.5488 0.7065 -1.6669 0.7129 -0.8383 -2.4228 0.2879 1.4999 -3.0902 1.4916 -3.6924 -3.4627 1.8254 0.6451 1.1226 2.34 -0.5699 1.8023 -0.6275 1.7445 0.5297 -2.3527 -1.3008 -3.1575 0.6749 2.3758 -4.2659 -3.8002 -0.1835 0.958 3.1872 2.7783 -1.5736 2.6447 0.4847 1.3175 0.562 -0.6072 0.7623 0.1192 1.018 0.2738 -0.3687 -0.6941 -0.261 1.611 0.8137 0.6316 0.5317 0.0192 -0.134 -0.5466 -0.2853 -1.3585 -0.8701 -0.1103 -0.1652 -0.9262 -1.0858 -0.3437 0.1098 -0.2471 0.2062 0.0277 2.1152 2.3876 -0.7543 -1.0032 -0.6872 -2.2548 -1.2857 -0.4548 -1.2416 -1.5342 0.2618 -0.3858 0.4207 0.103 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01579B5000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.5611 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.722 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 17203336597985952360 10906281 52 18335713715201080129 11421498 54 17774162279760632817 11488393 25 18198074572761010394 12788726 201 17988932141056617416 13150687 139 18410302411029237804 13402501 40 18411134702413384499 1361 2 18260551134190795684 13836976 161 18410009901643155458 13944108 23 18196091045452686345 14114211 80 18201731669110412539 14289585 56 17676759912337650156 1454969 45 18411414038722942951 14617045 38 18342176653281512993 14790565 3 18411982494249547749 14840074 17 18186237346872112157 15131766 46 15070336954841216828 15297060 5 18272660081543436747 15575132 122 18260543407882020045 15927050 60 17764027260918063365 15961568 22 18260268521411411189 15968369 153 17840855593301726979 16993438 75 17896611772101403995 17980427 23 13262976159671087393 18608769 82 18336552737458603291 18681886 176 18337387244249179336 19319366 153 18040424504168892946 21197605 99 18409171047697738835 21344244 181 17988938755781020014 21344244 246 18127139580902020734 23516275 137 18127716879845454891 23522609 53 18269860665111050065 23559900 14 17983002355015899185 335352 9 18260274028334703980 4280585 95 17332244200188883774 4461854 278 18197794391503463555 46194498 28 18264489477398118199 5265222 85 18269559510271662341 5486654 2 18412546534961196981 9658208 31 18129653235653404818 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 560.59 15.67 4.08 1.1 12.06 3.05 0.13 -9.99 -3.19 -1.07 -1.07 -0.82 0.38 -1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.976 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 8 119 44 125 124 37 51 42 76 92 100 62 141 109 50 95 101 57 66 61 33 99 105 114 88 47 69 112 90 41 132 15 126 146 85 131 56 82 54 110 106 40 142 72 115 39 4 6 96 7 9 93 123 22 5 98 144 111 97 31 24 19 34 102 127 120 45 129 87 2 18 134 80 117 67 20 60 35 122 43 147 94 49 59 36 63 81 103 86 16 149 68 140 79 70 38 58 75 130 128 25 65 118 55 53 3 30 91 138 12 113 48 21 121 28 78 116 26 143 13 139 52 89 46 104 145 73 133 74 107 10 137 27 84 71 32 136 23 83 17 108 11 148 14 135 64 77 29 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.37 10 -0.55 11 0.48 12 0.65 13 0.54 14 -0.14 15 0.4 16 0.49 17 -0.15 18 0.29 19 -0.15 2 -0.08 20 -0.11 21 0.57 22 0.12 23 0.16 24 0.16 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.19 32 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.42 7 -0.63 8 -0.62 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 8 acceptor 3 7 9 16 cation 5 2 14 17 19 20 rings 6 22 25 26 27 28 29 rings 6 6 7 12 13 15 16 rings 6 8 9 15 16 23 24 rings 29 0 0 0 0 0 0 0 1 2