70291583 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 44 45 46 47 8 8 8 6 6 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 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 5 11 23 47 23 5 6 24 25 9 26 7 27 28 8 10 12 13 29 30 31 15 32 14 33 34 17 18 16 35 19 36 37 16 38 39 20 40 21 41 42 43 44 22 45 22 46 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 5 1 4 9 26 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 3.7624 -3.8524 -4.0089 1.8188 2.6394 1.2042 0.3286 -1.0622 3.1375 0.9399 4.2685 -1.7219 -1.8419 5.4612 0.1602 -1.2306 -2.003 -2.0753 6.0666 -2.6376 -2.7099 -2.9911 -3.6528 2.4611 1.0174 1.9919 2.013 0.676 2.3118 3.6181 3.8811 2.0225 4.5877 3.4889 -2.9275 6.2207 5.1528 0.636 -1.8375 -1.734 -1.8626 5.3344 6.4186 6.9201 -2.8373 -2.9768 -4.2993 -0.5527 -3.4627 -3.6396 0.5866 -0.7092 0.9381 2.1656 2.0684 -1.0432 3.4193 -1.8093 0.778 3.2247 -1.5751 4.5757 4.4784 0.1582 0.1555 -2.8803 -1.0837 -1.0864 -1.7059 -3.0005 1.4183 0.5041 -1.52 1.1144 0.0665 -1.0554 -2.025 -0.3117 3.51 -2.411 -2.3556 3.1685 -0.9871 -0.9661 5.5519 5.3789 0.6301 0.6247 -3.4672 -3.486 -2.6821 -1.5305 -1.5548 -4.336 -0.2578 -1.1735 1.0872 -1.1209 -1.1203 0.2416 0.2152 0.1749 -2.5208 0.2335 0.1677 0.1535 0.1526 1.0819 0.2115 0.171 -1.0642 1.3508 1.5662 -1.0846 1.3304 0.1127 0.0914 -1.4396 -1.8657 -0.7613 0.9644 0.6411 -3.2396 -2.56 -2.8562 0.2649 -0.6888 0.712 0.1207 0.5526 1.9402 0.2257 0.1537 -2.0064 2.3085 2.1299 0.725 2.2221 -2.0545 2.2741 -1.1766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430907F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.0245 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11552529 35 18191576459715359906 12035758 1 18127426561731275873 12107183 9 18270138919378474115 12293681 25 18049127194479246885 12363563 72 18410013273024002450 12523318 42 18195797476211625794 12553582 1 18269014070699200023 12788726 201 18118711870733150216 12969540 37 17758399960353922871 12990986 174 18410573959793364010 13140716 1 18342182162965470289 13955234 65 17691412231985521027 14178342 30 18120941612011645278 14844126 61 18263642853587175546 14863182 85 17471861775578952973 15842332 3 17824287928977177756 16728300 4 17390515095287411217 20028762 73 17986127227746209481 20554085 129 17188383003562506480 20645477 70 17619058873852195071 20832881 197 18261397797352556411 21133410 52 17481686969447599446 21133410 58 18124013888129701167 21304303 282 17759500197694081020 21421861 104 17625008266782394939 21452121 199 18337956808741983860 22956985 138 18192139620021945600 23557571 272 17986396590450414940 23598288 3 18045531658090880124 23728640 28 18048882892127828960 463206 1 18260831543826142274 5309563 4 18196656404745259796 5364581 5 18269534089341420016 613672 6 18343018899825249079 8272917 22 17549840214589690045 9981440 41 17544481855729548385 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 9.38 6.07 1.54 17.9 3.49 -0.54 -12.86 2.97 -6.64 1.04 1.24 -1.03 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 952.437 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 24 43 16 19 10 65 72 61 36 86 51 17 79 57 31 56 37 38 46 78 12 54 45 52 85 59 2 44 4 41 73 21 9 70 29 83 35 14 64 87 60 13 74 49 47 50 33 68 53 27 26 8 3 82 69 55 5 39 89 28 80 76 6 58 30 42 23 11 66 81 40 75 63 22 71 67 48 15 20 77 62 25 34 88 18 7 32 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.56 10 -0.15 11 0.28 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.09 23 0.63 3 -0.57 32 0.15 35 0.15 38 0.15 39 0.15 40 0.15 41 0.15 45 0.15 46 0.15 47 0.5 5 0.28 6 0.14 7 -0.14 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 7 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 6 12 17 18 20 21 22 rings 6 7 8 10 13 15 16 rings 23 1 0 1 0 0 0 0 1 1