5301444 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 8 8 8 7 7 7 7 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 1 1 1 1 7 1 8 -1 1 1 2 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 19 19 19 20 20 21 21 22 22 23 24 24 12 13 15 18 9 10 11 14 19 33 7 24 8 12 25 26 13 27 28 14 15 29 30 31 32 18 16 17 20 18 21 24 34 35 22 36 23 37 23 38 39 40 41 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 37 38 39 40 41 -0.7661 2.5628 -0.0374 -0.1358 -1.5495 -4.0913 -5.2982 -6.4032 -1.0045 -0.1203 0.469 -0.6722 0.1728 -0.1869 1.9608 2.7048 2.0269 0.5561 -2.2492 4.105 2.7466 4.8193 4.1409 -3.7504 -0.8858 -2.0486 -1.1067 0.6198 -1.3828 0.3344 1.1896 0.0814 -2.0353 -1.9634 -2.0094 4.6575 2.2406 5.9049 4.6973 -4.2683 -4.0761 -4.691 -1.8544 2.7971 -1.9647 0.5557 1.8479 1.8741 1.9031 -2.4452 -2.8079 -0.7429 -3.9012 -4.2484 0.4306 -0.7876 0.4815 1.6941 1.7251 1.1457 0.4652 2.8953 1.6629 2.8765 1.0885 -1.8492 -2.365 -2.7486 -2.4675 -4.304 -4.0023 -4.3582 -4.9058 -0.2358 2.1907 0.6035 -0.4686 3.8551 1.6486 3.8088 1.5127 0.0463 -0.0802 0.1882 -0.1134 0.1101 -0.0522 0.2769 0.5758 0.8573 -0.9644 1.3057 0.0699 -1.2683 0.9031 -0.0062 0.1168 0.075 -0.0041 -0.0467 -1.1605 0.1154 -0.0431 0.0765 -0.0027 -0.9289 -1.8767 -0.639 1.7817 2.0389 -1.9967 -1.6917 0.5077 1.7733 0.3646 -1.3133 -2.0828 0.1772 -0.1049 0.108 -0.0329 -1.7975 -0.8187 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050E4C400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.9482 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.694 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17329708717895833579 10493431 412 18410854395177310645 1100329 8 18337097987424393234 11421498 54 17774164488075481945 12788726 201 17978773937758609499 13140716 1 18408884005889102235 13540713 5 17899410068254863372 13583140 156 16371824362280619644 13785724 45 17190952554130882719 138480 1 17689711965701374150 14790565 3 18410856572920915141 14866123 147 18265327490063987722 14955137 171 17974842879047598858 15664445 248 17768822961175672679 15927050 60 18411136952765510734 16728300 4 17172903065675549674 17138139 8 17698123530934679007 17357779 13 17472684202028914750 19591789 44 18409161121431835359 20028762 73 18200310996474997310 20739085 24 18191034412608768956 21197605 99 18336839679886457883 21307412 95 17986138291496776198 21421861 104 17908710531796600217 21781051 124 18041864851653033578 23558518 356 17683522106401331288 23845131 108 18334293172027334227 3091708 16 9552696097564760569 3178227 256 18264776454191187426 335352 9 18410855452382610188 38695281 34 18338791230672022133 5104073 3 18118390972853686096 59755656 520 18411698811464643972 621550 34 18188492346668840101 633830 44 18272931592280391085 81228 2 17685196666657078729 8272917 22 18269277863775854069 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 451.4 8.5 5.63 0.96 4.52 6.58 -0.06 -11.74 1.33 4.07 0.36 0.72 0.48 -0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.236 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 17 15 30 16 36 34 33 5 1 9 23 28 10 29 11 27 14 18 13 7 24 6 20 25 35 4 8 32 26 3 31 19 12 21 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.56 10 0.37 11 0.11 12 0.28 13 0.28 14 0.11 15 0.47 16 0.09 17 0.09 18 0.47 19 0.37 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.25 3 -0.57 33 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 5 -0.87 6 -0.56 7 0.69 8 -0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 6 1 4 9 10 12 13 rings 6 11 14 15 16 17 18 rings 6 16 17 20 21 22 23 rings 24 0 0 0 0 0 0 0 1 3