4064 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 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 9 14 10 15 14 15 14 30 31 15 32 33 8 9 10 11 12 16 17 18 19 20 21 22 23 24 13 25 26 27 28 29 1 1 1 1 2 2 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 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 -1.0003 2.0989 -1.5552 3.5661 -1.661 4.2155 -0.2541 -1.3178 -0.7147 1.0764 0.0251 -2.7008 -3.6739 -1.4168 3.3127 -1.4333 -0.937 -1.6067 0.0685 1.4139 0.9145 0.8193 0.3333 -0.8609 -3.1165 -2.6316 -3.3176 -3.8032 -4.6542 -1.5318 -1.9784 3.9577 5.1678 1.235 -0.2695 2.9734 -0.536 3.2052 0.4889 -1.0016 -1.7091 0.4124 -0.9098 -1.8256 -1.8903 -2.5406 2.5096 -0.1421 -1.144 -2.6976 0.3469 0.8947 -1.919 -0.3486 -1.3777 -2.8467 -1.8917 -0.9244 -2.5166 -3.5283 -1.9247 -2.6652 2.7769 4.1685 0.7968 0.6667 -0.3078 0.3427 1.0957 -1.4112 -1.1895 0.542 0.3862 -0.5051 0.8149 -0.4081 1.659 0.1319 -0.8419 -0.0312 -0.2776 -1.4396 -0.7958 1.4493 1.4141 -0.6786 -1.3373 2.2668 1.4083 2.2989 0.4347 1.027 -1.1514 -1.7377 -0.3712 -2.1 -1.1706 1.4736 0.2413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FE000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.3092 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14943834 7 17972018259181720051 15490181 7 18047763593664880347 17041 50 18195227040130668559 187816 3 18115020943306217394 20671657 1 17831861253046876714 20711985 344 18411139129865173339 21041028 32 18194419998669318339 21524375 3 17901959538553964728 22620623 9 18060424594939580279 228727 97 18113894987427455082 23402539 116 18339635750007265918 23419403 2 17905576120082024541 23557571 272 18342459287451065806 23558518 356 18188210884139376250 3060560 45 17185025064874756607 3250762 1 17984433944361273383 68419 9 17971732416085788011 68521 5 18410008866492824623 7164475 11 18336253557745710542 7364860 26 17478044321166804075 81228 2 18336559286344167536 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 275.25 5.64 3.54 1.21 4.55 4.33 0.14 -3.34 -1.66 -3.75 -0.22 0.05 -0.11 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 525.824 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 167.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 52 17 28 113 80 95 35 127 72 111 12 90 110 117 31 25 81 109 107 98 125 101 45 96 51 5 57 36 119 114 62 84 76 6 122 116 40 88 128 94 120 93 47 41 63 102 34 133 132 42 9 53 126 112 100 131 73 134 103 60 44 29 65 15 78 37 32 68 104 30 20 106 3 118 74 38 123 26 87 4 75 50 54 92 33 70 129 43 108 2 61 86 99 27 79 58 59 23 13 115 55 105 67 14 56 21 11 18 130 89 24 69 83 97 19 39 71 121 48 77 46 91 10 7 82 124 66 64 8 85 49 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.43 10 0.28 14 0.78 15 0.78 2 -0.43 3 -0.57 30 0.37 31 0.37 32 0.37 33 0.37 4 -0.57 5 -0.8 6 -0.8 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 11 hydrophobe 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 15 0 0 0 0 0 0 0 1 3