16192072 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 19 19 19 20 20 20 21 21 21 24 24 25 25 26 26 27 27 28 28 29 7 12 14 22 23 13 14 15 6 22 23 8 10 30 9 31 32 11 33 34 13 35 36 12 37 38 39 40 41 42 16 43 44 45 17 46 47 22 48 49 19 20 50 51 21 52 53 23 54 55 24 56 57 25 26 27 58 28 59 29 60 29 61 62 1 1 2 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 1 8 10 30 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 6.0614 1.7748 -3.166 2.0752 -3.2005 -4.495 5.4655 5.8792 7.3991 3.9549 8.0154 7.4877 3.5031 1.2888 1.5253 -0.2163 -0.9723 -5.7666 -4.5433 -5.4975 -4.813 -2.4594 -4.4271 -3.6006 -2.7511 -3.3282 -1.6296 -2.2067 -1.3574 5.7989 5.4532 5.4957 7.7888 7.6869 3.465 3.6156 7.7493 9.1076 7.8616 7.822 3.9593 3.8438 1.9196 0.4372 1.8501 -0.5756 -0.4139 -0.7675 -0.6296 -6.0683 -6.6078 -3.7068 -4.2187 -6.4262 -5.2664 -5.1947 -5.6179 -2.9511 -3.9813 -0.9676 -1.9941 -0.4838 0.1628 -2.8894 -2.1406 -1.1884 -3.6376 -3.1983 -0.2024 0.7879 0.8705 -0.2096 1.1274 0.1311 -1.1718 -2.0914 -0.2268 -2.0475 -3.0673 -0.1702 0.7549 -1.5467 2.1318 -2.9941 -2.3261 3.0283 3.0091 3.8762 3.8379 4.7049 4.6857 -1.2141 0.4978 1.7872 -0.0716 1.6646 -0.4679 0.8006 2.143 1.0735 0.3877 -0.8882 -0.9225 -2.1827 -0.4715 -0.2366 0.7791 -1.0399 -2.2456 -2.8982 -4.0827 -0.3206 0.3076 0.2913 0.8786 -2.129 -1.3949 2.0078 2.6327 2.3508 3.8984 3.822 5.3647 5.3305 0.7981 -0.5616 -0.9355 0.988 0.7266 0.5205 -0.4514 -1.5426 -1.6457 -0.2623 -0.2752 0.7483 0.8296 0.2444 1.9546 0.4752 -0.3813 -0.4328 -0.4802 -1.0926 0.1385 -0.1449 -0.458 0.1739 1.2802 -0.8997 1.3131 -0.8668 0.2396 -0.7177 -2.5095 -1.2996 -2.0503 -2.3433 -1.2095 0.0011 0.0427 -0.3322 1.7446 0.5222 1.7947 0.5751 2.9455 2.003 1.6733 0.2337 1.5353 -1.4453 -0.149 0.6113 -0.9488 0.0563 -1.5211 -1.0605 -2.1541 1.1605 -0.415 2.1216 -1.7681 2.1739 -1.703 0.2649 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7124800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.0314 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18410291389826651200 10429389 16 17915759595115340278 10454371 7 18341900688458173604 10670039 82 18412821395513951562 10816530 145 17676486185513576327 10951579 204 18267039293067836668 11211813 163 18267594520416929326 11374522 363 17325765877435382989 11408170 253 18262531406699685756 11410812 94 18339936965792788844 11434127 23 17987799588377834740 11476731 118 18339077224260582152 11761917 142 18340477890537302568 12788726 201 18335129899838118851 13347071 3 18338800138735199516 13947920 24 18342738481689385969 14251757 5 18411979139916954553 14394314 77 18411984629534550801 14856354 85 18411139177336842535 15326923 133 17914885680908651144 15328829 1 17822555141633176578 15347590 135 17968390030293828459 15406563 228 17619911660704234226 15419008 47 17988361580288915146 155225 5 18338796706476048381 15604295 49 18198337563353649840 15961568 22 18413386545176684519 15968369 153 17987508377010761856 16990350 14 18194681462961321666 17899979 19 18408323260277640845 20765182 5 18409167684474147317 20771845 165 18201729422547722711 21795232 40 18042108879042759997 21796203 349 18119841173077232977 21859007 373 18200581597496523394 397830 11 10953748850195538646 4197921 191 18260542308085685178 445580 37 18410017654354764286 4487111 67 18265894648853445168 48014 12 18187083931786120548 5047190 69 18342730854128622536 50677037 204 18335425638401154380 550186 7 18272933791155966687 6036956 94 18048591526670260357 6201320 215 18342730794346954400 6475588 51 18335700602788316796 6608658 132 18333733502811813228 7808743 9 18337951186376196203 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.26 19.14 6.57 1.34 39.32 4.96 0.11 3.39 -5.26 -12.29 0.09 0.96 0.44 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1153.158 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.1 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 1 19 18 57 33 63 39 65 27 6 5 4 8 41 10 36 45 48 44 62 61 47 12 9 40 25 23 21 53 14 2 17 55 37 38 67 60 52 35 42 15 68 20 11 29 49 30 26 22 54 56 51 59 64 43 3 46 13 50 58 24 31 16 28 66 32 7 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 12 0.28 13 0.3 14 0.57 15 0.3 16 0.06 17 0.18 2 -0.57 20 0.18 21 0.14 22 0.3 23 0.3 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 4 -0.66 5 -0.34 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 4 18 19 20 21 hydrophobe 5 3 5 6 22 23 rings 6 1 7 8 9 11 12 rings 6 24 25 26 27 28 29 rings 29 1 0 1 0 0 0 0 1 1