20479905 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 16 8 8 8 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 5 5 5 6 6 7 7 7 8 9 9 9 10 11 11 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 2 3 4 8 37 6 10 11 8 13 9 10 12 12 15 20 21 22 16 17 23 14 24 16 18 19 25 26 27 28 29 30 31 32 33 34 35 36 1 2 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 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 34 35 36 37 0.5421 1.0045 -0.5951 1.7221 0.2706 0.8176 -1.9488 -0.0367 -3.4184 -1.1148 1.1251 -1.4108 2.2029 3.037 -4.1624 2.4992 0.6137 4.5069 -5.6548 -3.6092 -3.8245 -1.5677 -2.0868 2.6825 -4.0051 -3.7563 3.1556 0.1266 -0.0931 1.4199 4.9733 4.9821 4.7145 -5.848 -6.101 -6.1579 1.5088 -2.8126 -3.0152 -3.6862 -2.8809 1.258 -0.0447 0.297 -1.1552 0.4781 1.4117 2.3685 -0.9841 -0.1989 0.9157 0.562 2.1968 3.7738 0.7354 0.7808 1.3856 -0.3478 2.3985 -1.8315 -1.163 -0.3595 1.383 3.061 3.9539 3.9711 4.5102 0.4748 1.647 -0.0589 1.7154 -0.0409 0.8352 -3.8421 -0.0819 1.4701 -0.3106 -0.9242 -0.1496 -0.0712 -0.4137 -0.1663 -0.594 -0.3211 -0.0542 -0.3362 0.1001 0.1932 0.746 0.1163 -0.131 0.3735 0.5548 -1.1818 -1.1927 -0.3827 -0.4059 0.2152 1.3196 1.3495 0.1871 -1.095 0.6819 -0.0384 -0.5818 0.7516 1.0985 0.0186 -0.0143 1.5252 1.6549 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01387FA100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 46.8068 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18269005188886180049 10411042 1 17835242242702388375 10493431 412 18341047522747250881 10693767 8 18059278869052814887 10906281 52 18270694181061126396 10967382 1 18411133623943634676 1100329 8 18339077223922881088 12553582 1 17979349764461931719 12592029 89 18408041797124970641 12644460 14 18337675205037249163 12788726 201 17256232173551550331 13140716 1 18265612267880884105 13583140 156 16662023980889717277 14022347 108 18335428963233179864 14022349 108 18337948978694661746 14790565 3 18410304622104997460 15309172 13 18409447020340957281 15420108 30 18200582623497977399 15442244 35 18049999193178280076 15906896 17 17841149171248072583 16945 1 18411128143312378357 193761 8 17762894373262414724 19591789 44 18410292488900357694 19784866 9 18342741806273959433 20028762 73 18056761146908891303 20157964 124 18339641141219753533 20645477 70 18264757784659201311 20739085 24 18265065638623982377 20905425 154 17981325595351339300 21041028 32 18050002190938715745 21054139 6 18200017578069975711 21197605 99 18048330117912625627 21421861 104 18046067047260132705 21501502 16 17831857220083304060 21524375 3 18336822116920808031 21731228 192 18265336290477805305 22182313 1 18192423069976912677 2334 1 17977660136705749637 23402539 116 18272640286260657100 23419403 2 16524762001597552072 23558518 356 17904195185016761518 23559900 14 18270960263344422992 23598291 2 17916572138856427903 238 59 17685443859336624701 2748010 2 17978215072181611972 3091708 16 9188468603183128259 335352 9 18411418445016659676 33824 294 18409451358547862307 352729 6 18124034786985492015 42630746 31 18342177739607604063 43471831 8 18264482893593152440 465052 167 17822014224318820129 474 4 18413110584842964561 484985 159 13851185954169265234 5104073 3 18193546990378715816 58807428 26 18337940277296336778 589210 1 17762331414755878100 59554788 170 18198628722399548406 7364860 26 18340770321458061591 7832392 63 18195241346355345336 81228 2 17397251111224470153 8272917 22 18341056216441293021 9999458 23 18335706065474306093 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 377.25 6.85 4.12 0.83 7.51 2.28 0.11 -3.54 1.67 -1.96 -0.08 0.14 0.3 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 792.538 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 215.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 6 7 3 10 2 8 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 -0.14 16 -0.15 17 0.14 18 0.14 2 -0.68 22 0.15 23 0.15 24 0.15 27 0.15 3 -0.65 37 0.5 4 -0.65 7 -0.14 8 -0.01 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 11 13 14 16 rings 6 5 6 7 8 10 12 rings 19 0 0 0 0 0 0 0 1 1