3080704 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 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 3 -1 4 -1 9 -1 10 -1 13 1 14 1 15 1 16 1 1 1 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 18 18 19 20 21 21 22 22 23 24 25 25 26 26 27 28 29 17 29 18 30 13 14 13 14 29 30 15 16 15 16 19 20 21 22 19 25 20 26 23 24 23 27 24 28 31 32 27 33 28 34 35 36 30 1 1 1 1 1 1 2 2 2 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 2 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 -1.5302 1.5247 -3.5703 3.5635 -1.6843 1.6783 -1.0288 1.055 -7.5327 7.5256 -7.5739 7.5664 -2.9061 2.8998 -6.9609 6.9537 -2.8585 2.8845 -3.5606 3.5541 -5.5767 5.5701 -4.9197 4.9129 -3.5157 3.5097 -4.8748 4.8685 -0.7096 0.7359 -5.4696 5.4625 -2.9754 2.9648 -5.3537 5.3473 0.5332 0.532 -2.9674 -2.9684 -1.9301 -1.9313 0.5332 0.5323 1.7223 1.7215 -0.4725 -0.4733 -1.9147 -1.9158 0.6131 0.6124 0.5331 0.5321 -0.6614 -0.6625 0.5859 0.585 -0.6351 -0.636 1.7541 1.7531 1.7805 1.7795 0.5327 0.5328 -1.565 -1.5659 2.6887 2.6833 2.75 2.7491 0.8906 -0.8958 0.4255 -0.4246 0.857 -0.8595 -1.3987 1.401 -0.4892 0.4905 -0.4987 0.5022 0.5763 -0.5773 -0.3582 0.3599 0.5837 -0.5798 0.4234 -0.4248 -0.0415 0.0414 0.1107 -0.1104 0.4315 -0.4353 0.1189 -0.121 -0.2252 0.2275 -0.0145 0.0165 0.556 -0.5629 0.0083 -0.0108 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F020000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.1034 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18201714085920277056 10595046 47 18272654511060628409 10835480 77 18412544314394585177 11315181 36 17846502560546807649 11719270 70 18342737408517611278 12166972 35 13470683754766059331 12516196 113 18060701684433246233 12616971 3 16588311630357155062 13383668 254 16199878383121773275 13533116 47 18272651195292920419 13583140 156 18060420252347939361 14251764 18 18342458136384142409 15183329 4 18409170987071895665 15461852 350 17917993922706484261 15849732 13 17748828527799319829 18335252 98 18411423938712315195 18608769 82 18337396049965786395 20511986 3 18410846668330509635 21033648 29 18129365160024409264 21150785 3 15770056142002438080 21859007 373 17532080597503177437 22224240 67 18411696604515643432 23559900 14 18341889749086800185 249057 3 18261112997422337853 300161 21 18410012130419971569 3004659 81 18335704905685254426 3545911 37 18410858758668664173 3633792 109 18338233753008102197 4073 2 18114750429444378850 4325135 7 18343018891419300124 4340502 62 18272089396865176508 4403749 210 18198056092228047634 5104073 3 18336839588668407763 59755656 215 18409735032589922716 67856867 119 18262523731313474412 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 527.03 20.15 2.33 0.88 0.18 1.45 0 -5.76 0 0.01 0 0 0 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1151.659 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 53 78 109 84 54 40 26 111 17 64 44 7 96 6 93 27 102 2 22 65 95 5 11 85 98 8 87 28 104 20 61 12 71 76 35 19 47 81 82 77 74 49 30 72 100 101 4 62 37 38 88 79 18 14 3 73 13 10 90 94 91 9 105 33 48 36 59 15 41 67 106 89 32 50 107 21 108 34 42 43 86 57 52 68 29 56 97 103 66 92 51 83 46 99 39 16 31 55 75 63 25 70 60 45 110 69 58 80 23 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.23 10 -0.52 11 -0.52 12 -0.52 13 0.91 14 0.91 15 0.91 16 0.91 17 0.08 18 0.08 19 0.13 2 -0.23 20 0.13 21 0.13 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.72 3 -0.52 30 0.72 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.52 5 -0.52 6 -0.52 7 -0.57 8 -0.57 9 -0.52 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 10 acceptor 1 10 anion 1 11 acceptor 1 12 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 anion 6 17 19 21 23 25 27 rings 6 18 20 22 24 26 28 rings 30 0 0 0 0 0 0 0 1 1