2356467 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 8 8 8 8 8 7 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 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 19 20 20 20 21 22 23 23 24 25 26 26 26 14 19 15 20 18 21 17 21 11 17 33 22 25 23 24 10 11 27 28 12 13 29 30 14 31 16 32 15 16 34 18 35 36 37 38 39 40 41 42 22 24 25 26 43 44 45 46 47 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 46 47 -3.4762 -6.0655 2.2697 0.7385 2.6769 -1.0811 4.6558 6.5921 -2.8197 -3.6822 -1.9979 -3.1804 -4.9816 -3.9777 -5.2771 -5.779 0.2165 0.9475 -2.1395 -7.3809 3.0379 4.4006 6.8473 5.3517 5.8963 8.2079 -2.1563 -3.4555 -1.4284 -2.6505 -2.1652 -5.382 -1.4155 -6.7771 0.4031 0.9608 -2.0434 -1.4195 -1.9052 -7.8658 -7.9829 -7.3595 5.161 6.0936 8.6982 8.8359 8.1467 -2.3704 -2.0516 0.5144 2.5103 -1.3401 1.869 0.5067 -1.3958 2.482 1.2714 2.8997 -0.0075 1.4313 -1.1266 -0.9667 0.3122 1.7638 0.5939 -2.4467 -1.8012 -0.5044 -0.4765 -0.4127 -1.411 0.5217 -0.3652 2.2785 3.3197 3.8056 3.1229 -0.071 2.4231 1.1928 0.5124 -0.3247 0.7334 -1.976 -2.0509 -3.5082 -2.774 -1.2425 -1.3199 -2.2065 1.315 0.5835 -1.1763 -0.4703 -0.7673 0.1924 0.5195 -0.4387 1.8214 0.8607 -0.4673 0.2382 -0.7865 -0.527 0.4305 -0.7682 -0.0454 -0.5278 -0.0463 0.1947 0.385 1.0083 -1.2585 0.6838 1.0074 0.4185 -0.6478 0.7651 -0.9943 -1.2505 -1.6373 -1.0996 0.1955 1.2817 -1.1452 0.148 1.5413 0.5687 0.7595 2.0956 -2.2429 -0.534 -1.3906 0.8166 -0.041 1.6675 1.4757 -1.7056 -1.0103 -0.8677 -2.3383 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0023F4F300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.9261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.683 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18334016090200579051 10595046 47 18186801340650252920 11524674 6 16845287241949461303 117089 54 18044666536399697379 11756154 5 18261390117661127955 11756154 67 18338517573121800999 12236239 1 18114181896033342420 12592606 108 18341328998858279983 12596602 18 17894347769926478863 13402501 40 17989489606268236295 13631057 29 18408884022921297985 13673619 4 18131348622290707273 13690498 29 18260260854974032477 14251732 14 18408884031875145040 14251757 5 18410291445197470146 14420673 8 18340770438155570443 14617045 38 18343582915188599695 14767858 380 17894635851021618672 14931854 50 17895183420723812931 15183329 4 18412259532604364454 15461852 350 18409452450265958572 15537594 2 18261108535093326715 16110190 28 18200307844369928545 16120349 21 18200879573912002395 21054139 6 18186517666708276914 21150785 3 17967256390897342252 21196832 93 17895766217109316251 21267235 1 18409732893917716353 21403212 168 12247685941477446781 21796203 349 18121813688036344033 2297311 6 18341894091250977369 23035841 295 18342175540236390232 23198884 109 16877943815162264121 23522609 53 18193306076578029113 23559900 14 18201424917898003992 3004659 81 18333446564499415697 335352 9 18410004413577551181 351380 3 18409443696072966275 4107672 100 17822283549671996053 4325135 7 18260269620981034996 445580 160 18202284680551352150 44880168 125 17632573842446535870 497634 4 18261672567162988820 5265222 85 18343020034075727790 54039377 194 18409455803464597271 56633871 153 18199746015957320759 6898599 12 17825380786952572028 8217 86 18408603673236600777 999808 66 18187092775840856827 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 490.78 21.47 2.83 1.17 21.47 0.67 0.08 -10.9 -3.2 -4.17 -0.19 0.92 -0.25 -0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1025.944 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 111 28 63 113 112 75 140 16 143 103 5 34 13 139 48 102 95 118 4 60 62 22 142 20 141 109 14 42 78 115 57 64 53 10 126 133 51 72 33 110 84 67 119 44 122 31 47 90 36 117 138 65 83 29 80 79 23 86 121 11 70 9 12 87 32 41 132 82 25 52 69 144 55 74 2 93 3 92 77 101 59 85 35 38 8 30 37 136 73 135 114 105 125 91 7 49 45 18 66 106 96 129 94 27 76 15 19 131 128 61 89 54 88 81 98 100 71 21 99 68 124 17 108 127 40 24 145 137 107 116 39 56 26 134 58 43 46 6 104 123 97 120 50 130 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 -0.14 11 0.3 12 -0.15 13 -0.15 14 0.08 15 0.08 16 -0.15 17 0.57 18 0.34 19 0.28 2 -0.36 20 0.28 21 0.63 22 0.4 23 0.17 24 0.16 25 0.16 26 0.14 3 -0.43 31 0.15 32 0.15 33 0.37 34 0.15 4 -0.57 43 0.15 44 0.15 5 -0.57 6 -0.73 7 -0.62 8 -0.62 9 0.14 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 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 6 10 12 13 14 15 16 rings 6 7 8 22 23 24 25 rings 26 0 0 0 0 0 0 0 1 2