56074539 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 8 8 8 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 5 -1 8 1 1 1 2 2 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 18 18 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 13 25 17 26 16 17 8 8 9 16 29 21 10 11 12 17 14 27 13 28 14 30 18 19 22 20 20 31 21 32 33 23 24 34 24 35 36 37 38 39 40 41 42 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 18 15 31 20 33 16 2 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 6.7021 4.3367 0.2474 2.3944 -8.1889 -6.9691 1.3441 -7.0793 2.7123 3.7137 3.0517 5.0545 5.3939 4.3925 -3.5221 0.2466 3.3932 -2.2244 -4.668 -1.0305 -5.9126 -3.6208 -6.0113 -4.8654 6.9772 4.1322 2.3414 5.8561 1.1625 4.5869 -2.2512 -4.5726 -0.9524 -2.7604 -6.9639 -4.9431 6.5747 6.6355 8.0655 4.9603 3.1955 4.1262 1.4737 -2.7741 2.0421 -2.5555 0.2318 2.0206 -0.0324 0.8172 0.3329 -0.6368 1.6858 -0.2535 1.0994 2.0691 0.0169 0.8169 -2.0586 0.673 0.7257 0.0399 0.096 -1.3217 -1.2426 -1.9513 2.8737 -4.1882 2.4985 -0.9878 -1.0325 3.1362 1.7603 1.7688 -1.0406 -1.9078 -1.7654 -2.9922 3.3749 3.3386 2.9896 -4.6164 -4.4012 -4.6325 -0.0393 -0.6878 0.183 0.5283 -0.4318 -0.7948 0.1044 -0.4562 0.068 0.0153 0.0848 -0.0204 -0.0032 0.0494 0.2527 0.1571 -0.0047 0.2335 -0.1083 0.1821 -0.0894 0.6326 0.2906 0.6518 -0.0205 -0.7777 0.1246 -0.0473 0.0867 0.0651 0.2533 -0.4035 0.1343 0.9418 0.3183 0.9524 -0.9073 0.9105 -0.0546 -1.3486 -1.3011 0.222 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0357A12B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.3284 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.755 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18267305318467388544 10319688 140 18199756860565322134 10411042 1 17979355262632220918 10462674 296 17117479316982190659 10595046 47 18343303665068161145 10835480 77 18408601470356312045 11135609 127 18262798613146478212 11315181 36 18130511929092803897 11719270 70 18412259558827563210 12107183 9 17695641653274102529 12166972 35 10231755604155953283 12516196 113 18271807942899598361 12730499 353 18340774823243027922 12788726 201 17275113803330816411 12838862 33 18269540771867504520 13073987 5 18342183245792802417 13383665 225 17896337852130416068 13533116 47 18201435844204484307 14933364 13 18335421283647174645 15183329 4 18410009919308568369 15537594 2 17917709127946874406 16990366 60 18120657934134540922 16993438 75 17899141782247546146 17093844 174 17821727274065824489 17492 89 18197500628186572586 18222031 100 15626221321207672625 18335252 98 18337114561945619299 19427546 62 18264490757989501136 20157964 124 18411702080002892330 20554085 129 18058999697264757856 20645477 70 18410012105067224058 20771845 140 16845284996573498542 21065198 48 18059583442368501769 21279426 13 18334857161394301071 220451 1 17847061099536998271 22224240 67 18341610486545650496 23081809 10 17489309646943376361 23559900 14 18411131477014206233 239999 70 18412549786768658110 255183 451 17985838025933273750 300161 21 18261109686297562017 3004659 81 18260548883448331339 4073 2 18186806910906520075 4874694 18 18408877464975806571 57359948 33 17967534545299909716 59755656 215 18410862070895265822 6025842 7 18341896277811402318 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 489.89 21.66 3.35 0.71 22.89 3.09 -0.01 -6.99 -2.7 -6.48 -0.58 0.26 0.15 1.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1044.986 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 271.8 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.02.08 1 41 44 67 74 58 29 51 8 10 68 2 59 61 33 70 13 54 84 17 75 46 4 39 53 19 83 18 81 9 45 64 38 79 76 52 28 40 5 82 72 35 23 7 71 62 27 50 20 69 32 56 49 43 16 25 31 66 6 73 11 21 78 42 65 80 15 30 55 60 12 22 3 77 37 63 85 26 14 36 57 48 24 47 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.36 10 0.09 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.03 16 0.62 17 0.63 18 -0.18 19 -0.15 2 -0.43 20 -0.14 21 0.13 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.12 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 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 15 19 21 22 23 24 rings 6 9 10 11 12 13 14 rings 26 0 0 0 1 1 0 0 1 5