173669 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 16 9 9 9 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 16 13 17 17 17 17 6 10 21 7 9 18 8 19 20 11 12 22 23 24 14 25 26 13 27 15 28 16 29 30 31 16 32 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 6 5 7 9 18 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 -3.0515 -1.5366 -2.4262 -3.6545 2.0631 2.8643 2.1284 0.7935 4.2014 2.7273 -0.3438 0.7314 -1.5764 1.8781 -0.501 -1.655 -2.6424 3.0601 2.7542 1.9796 1.8649 4.7326 4.8727 4.0744 2.9312 3.6764 -0.2699 1.6249 1.6846 0.9137 2.3869 -0.562 -2.6065 0.3724 -1.7693 -1.4105 -2.1599 -1.066 0.1301 1.209 1.5865 -0.2135 -2.0648 0.897 2.6159 1.2462 -3.3092 2.965 2.2802 -1.3091 0.5459 2.1086 0.8737 -1.4623 0.7035 -0.7515 -0.8047 -1.6523 -2.3957 0.1117 3.1533 -3.7835 -3.0728 -4.0395 3.7697 2.5664 0.6799 0.8193 -1.1462 0.4876 0.0154 0.1432 0.9532 0.3562 0.7924 -0.8182 0.7445 -0.5693 0.1928 -0.9762 -1.1212 -0.7401 0.1867 -0.8546 1.0293 1.9892 0.9337 1.0743 0.1159 1.7067 -1.8132 -0.3861 1.4918 -0.8738 -0.008 -1.4386 -1.6137 -1.8482 -1.1814 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002A66500000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.3515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411419492814242354 11322862 65 17975697195097086909 116883 192 18335696148569029173 12403259 327 16702029737547244739 12553582 1 18335713766039158208 14178342 30 18343301427432521760 14251705 54 18412550907201084974 14251745 187 18339631270319069874 15099037 37 18336531751836548568 17357779 13 18340189860790956615 19141452 34 18412829053968291273 20645476 183 16302072268000427720 20645477 70 17829038064001466155 20693207 138 17983868783132106246 21665056 4 17472705723677491972 22721475 48 18410014363824207656 22802520 49 18339356344987981385 22889148 1 17025416804333403157 23402539 116 17967807233216747520 23526113 38 17766816361266786472 23557571 272 18335983048142156064 23559900 14 18051968122683776546 2748010 2 18047751490399690752 3060560 45 17614006612900019317 568465 68 17988343937064533296 57210444 14 17109881145792662172 598444 67 17906741297564736125 7364860 26 17977107082484020625 81228 2 18262246507921493481 8809292 202 17979920410848586486 9709674 26 18124587592458223286 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 326.9 5.88 3.78 1.1 2.37 1.11 0.11 3.26 -0.79 -0.68 1.31 0.06 -0.07 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 646.485 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 57 35 24 41 78 26 95 74 98 65 34 22 100 70 92 59 29 111 28 88 44 5 97 101 37 25 81 15 99 75 69 103 51 4 32 85 55 82 64 83 66 79 8 106 20 80 1 62 76 108 50 17 104 23 10 21 6 89 110 58 12 72 16 52 43 96 87 27 36 31 71 11 46 13 33 105 60 102 49 14 109 94 38 30 19 9 56 61 42 40 48 73 47 107 67 93 90 2 45 3 68 77 91 86 63 18 39 54 84 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.33 10 0.27 11 -0.15 12 -0.15 13 0.1 15 -0.15 16 -0.15 17 1.25 2 -0.34 21 0.36 27 0.15 28 0.15 3 -0.34 32 0.15 33 0.15 4 -0.34 5 -0.9 6 0.27 7 0.14 8 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 5 cation 1 5 donor 6 8 11 12 13 15 16 rings 17 1 0 1 0 0 0 0 1 1