2057 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 8 8 8 8 8 7 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 21 16 30 17 31 18 32 9 20 33 22 9 12 14 10 13 15 11 11 23 22 16 24 17 25 19 26 21 27 18 20 19 28 21 29 1 1 1 1 1 1 2 1 1 3 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 10 8 23 11 9 22 3 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 5.0343 -5.3286 6.1285 1.1848 -6.3176 0.0483 2.4953 -2.5484 1.1944 -1.2273 -0.0585 3.153 -3.3183 3.0238 -3.0457 4.3809 -4.5852 4.9305 4.252 -5.0825 -4.3127 -0.0011 -1.2398 2.7257 -2.939 2.5011 -2.458 4.6686 -4.6879 5.8647 -6.1744 6.3503 -6.4933 -1.9573 1.1664 -0.4929 1.7769 -1.1455 -1.2415 0.6048 0.2693 1.002 0.761 0.4225 -0.4981 0.9574 1.3464 -0.8904 -0.8722 0.4856 -0.137 0.9724 -0.6741 -1.3619 -0.4937 1.4475 -1.0709 1.8632 2.2117 -1.4378 1.5541 -2.2668 -2.0699 0.6996 0.1288 -1.9553 0.8415 -1.5926 -1.2521 1.9016 -0.4102 -1.6126 0.3715 0.605 0.9503 0.9629 0.3658 0.8856 -0.3329 -0.6695 1.1995 0.34 -0.6765 -0.7103 -1.2149 -0.082 0.8561 -0.7265 1.807 1.7043 -0.8012 -1.067 1.9326 -2.0329 1.3268 0.3471 -1.7081 -1.9664 0.0992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000080900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.7528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 16153421770448172780 11796584 16 18408044000417280698 12107183 9 17246658270521190713 12236239 1 18412551990223524200 12596602 18 13902184880973039470 12616971 3 16558749061912367905 13167823 11 18040997358063502403 13583140 156 18188781680744170417 13668630 136 18130514092812120959 13862211 1 17561367274760936782 14528608 73 16805604797655558320 14573314 32 17676206874825524271 14849402 71 13110665174211913906 15183329 4 17894630331424108457 15188451 53 14692561122777412421 15348495 7 12391508693840989479 15788980 27 18410292519155052295 16752209 62 18059858311996753936 17349148 13 17060345140515303235 17834072 33 17821447979924723398 17844677 252 18113625598747171829 17862501 102 15554448504823285769 1813 80 16845584118573835184 18222031 100 17561362872751930184 19377110 9 12535047763577948233 200 152 17346598582466215841 20028762 73 16558745767271662679 20369508 70 18131066061061635168 20645477 70 18131071571203897856 21150785 3 18411141368012444636 21682296 61 17345206514503708382 221357 26 17748824124688130453 22956985 138 17699867128200681622 23402539 116 18336260163901037229 23522609 53 18125471763322616329 23536379 177 17822009791669632753 23559900 14 18114460153779056569 23569914 2 17175129820887216165 29717793 49 18260548909413027958 3004659 81 17967530134901447530 32948 21 18040994020757907625 34797466 226 17967825980110502773 351380 3 17561086907806608502 465052 167 18202008766971869839 542803 24 16805322197677133845 543368 44 15502378954405161455 5924683 9 11455875971978144029 633830 44 15430323559111018024 7495541 125 18341896341502617369 960060 61 17894633651861070346 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 418.42 14.21 1.52 1.42 2.8 0.2 0.2 2.1 -5.2 -0.09 -0.04 -0.37 -0.21 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 911.36 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 99 116 45 110 78 73 122 40 118 100 119 106 115 61 21 4 17 56 24 14 88 97 38 111 121 74 48 58 87 44 23 3 113 76 95 39 84 80 63 94 89 112 37 98 47 22 75 60 55 57 83 18 2 26 49 92 52 120 101 41 71 16 59 25 107 123 114 51 104 86 46 96 77 117 108 62 27 42 85 7 20 91 90 43 53 13 109 68 5 15 28 50 54 102 12 93 70 103 19 8 65 105 69 34 11 79 6 32 10 36 64 33 67 81 30 9 35 72 31 82 66 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.53 10 -0.18 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.08 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.49 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.57 5 -0.53 6 -0.56 7 0.09 8 0.03 9 0.47 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 6 7 12 14 16 18 19 rings 6 8 13 15 17 20 21 rings 22 0 0 0 1 0 1 0 1 264