975515 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 8 8 8 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 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 9 11 11 12 12 13 13 13 15 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 18 23 10 14 6 10 28 8 14 29 8 11 9 10 24 25 12 15 26 27 16 30 17 31 14 18 19 32 33 34 17 35 36 20 21 37 22 38 22 39 40 41 42 43 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 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 -1.5321 4.3391 -1.845 2.0664 -0.3331 2.0923 2.6814 0.9124 1.8948 3.1527 3.3229 0.9635 -2.7413 -1.597 2.7066 3.3741 2.1945 -2.6497 -3.8714 -3.7346 -4.9565 -4.8881 -1.5519 2.0633 3.5634 0.9693 1.5953 1.1491 -0.3103 4.2818 0.1032 2.1315 3.6363 2.959 4.3319 2.2361 -3.9408 -3.755 -5.8541 -5.7335 -0.5846 -1.6383 -2.3194 -1.0432 -1.1697 2.6777 -0.6093 0.888 0.8031 -2.9207 1.5219 -3.3679 -1.4727 1.4414 2.9135 0.5317 1.4798 -3.2596 2.8331 3.569 -0.6788 0.9053 -1.5542 0.0297 -1.2 -2.3184 -3.0402 -3.559 -2.793 -4.4134 -1.0388 -0.1239 0.9531 3.5603 -3.6561 -3.8326 -2.2196 3.345 4.6526 1.8552 -2.5249 0.3047 -1.881 -2.4422 -3.1325 -2.3692 -1.1863 -0.388 0.2096 -0.206 0.018 -0.1222 -0.3801 -0.0126 0.85 -0.3191 -0.1525 0.0686 0.1588 0.1235 2.1332 -0.0713 0.0393 -0.4966 0.858 -0.4514 0.9031 0.2484 -1.8242 -1.278 -0.5103 0.9622 0.7103 -0.2112 -0.0053 -0.2335 0.156 2.976 2.0588 2.3616 -0.0935 0.1025 1.3796 -0.9345 1.4494 0.2847 -2.3227 -1.0967 -2.604 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000EE29B00000021 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.6628 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 17984706876868993615 1100329 8 18338232777939931626 114674 6 18261116291788679442 12107183 9 18054241938278496481 12553582 1 18267578010130289102 12788726 201 17614011694305311826 13140716 1 18123464140413986952 13533116 47 18342458192730348883 13583140 156 18333729096660560815 13785724 45 17839480898877135039 138480 1 18339082584099731326 14178342 30 17697861911043150625 14790565 3 17907024228304154412 14844126 61 17179954134612277474 15042514 8 17762903160818106854 15375462 189 18335984151727094542 15403338 16 17825947027557420395 17492 89 18411985767114958115 19930381 70 18335422374416010899 20291156 8 18266178335795822450 20645477 70 18334851766377352521 21421861 104 18409165506582771992 2255824 54 18409732902133292876 229767 44 15233545736715256698 23559900 14 18411976957841764937 314173 41 18339369547912874998 3421961 26 18411421687395110584 352729 6 17257648353682776924 4283 87 18412258458456274103 5104073 3 18271534168994246953 7097593 13 18413388722186799165 9709674 26 18336271248810448321 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 445.76 8.87 4.64 1.16 6.98 0.55 0.14 1.71 1.17 -5.54 0.88 0.08 1.2 -1.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 942.937 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 33 99 26 59 100 44 105 21 53 77 41 102 104 13 72 103 2 97 76 43 55 98 46 10 94 91 65 62 29 96 6 28 63 83 85 58 22 70 88 42 15 5 31 68 34 50 11 89 101 78 7 86 36 69 57 54 49 23 40 79 14 19 18 45 74 35 16 80 64 25 24 3 81 52 67 84 51 39 32 17 12 61 60 20 82 56 95 47 90 1 38 30 66 27 75 71 93 73 48 37 92 4 9 87 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.36 10 0.57 11 -0.15 12 -0.15 13 0.09 14 0.54 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.28 28 0.37 29 0.37 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 5 -0.55 6 0.12 7 0.06 8 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 13 18 19 20 21 22 rings 6 6 8 11 12 16 17 rings 23 0 0 0 0 0 0 0 1 4