67927897 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 16 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 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 14 15 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 23 23 25 25 25 26 26 27 27 27 28 29 29 29 11 12 24 6 8 9 7 14 19 18 24 51 7 10 30 31 32 11 13 12 17 33 34 35 20 23 16 36 27 38 39 18 21 25 37 22 24 26 40 41 42 43 44 45 22 46 29 47 48 49 28 50 52 53 54 28 55 56 57 58 59 60 61 62 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 3 7 10 30 1 1 15 18 21 25 37 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -2.4759 3.7184 -1.7388 -0.9295 3.3146 -1.3651 -1.2705 -0.6892 -3.1222 -0.0597 -0.9057 -3.5797 0.6029 -2.0939 5.3924 1.6344 -4.0982 4.5971 -0.4156 0.137 5.7797 1.402 -4.9524 2.9536 4.6301 -5.4609 -1.7371 -5.8886 6.6209 -2.1147 -0.5253 -2.1904 0.8234 0.1482 -0.1764 0.8097 6.3205 -2.4605 -2.9244 -3.8478 4.3842 5.1858 0.4163 -1.1828 0.0077 -0.0261 4.881 6.3514 2.1886 -5.3074 2.6709 5.2612 4.3363 3.7273 -6.1839 -1.5842 -0.8413 -2.5588 -6.9462 7.5059 6.0532 6.9604 3.2365 1.8178 0.2271 -3.3426 -0.1445 -1.1593 -1.9401 1.142 0.5295 -1.1505 2.5329 1.8597 0.7101 -4.0893 -1.0747 1.6121 -0.4735 -0.7595 -3.939 3.4362 0.1744 2.9765 2.1548 1.1204 -2.0608 -0.1742 -5.5379 1.141 1.1749 -1.5925 -1.4913 -1.8655 -1.5256 -0.2468 -1.9179 -0.3122 -1.5713 -3.6641 -4.0534 -1.5261 -1.6927 -0.1383 -3.3448 -4.0075 -4.9335 4.5105 0.6788 -0.1403 3.6986 3.1808 -0.6731 -2.3893 -2.9523 -1.6122 -0.973 -6.1201 -5.6173 -6.0173 1.3786 0.6944 1.6416 1.9755 0.5769 -1.6468 0.3218 -0.4748 -0.4793 0.6307 -0.6861 0.0544 0.2503 1.4229 0.1145 0.3299 -0.3168 0.0038 0.54 -0.5921 0.0616 -0.736 -1.709 -0.1587 1.3548 -0.5097 0.2511 -0.9573 1.4321 -0.021 0.2906 0.0772 0.5751 1.3031 -1.347 -1.2784 0.8994 2.0064 2.2054 -0.5861 0.2265 0.9436 -0.7128 -0.0099 -1.2708 -1.418 -2.1064 -2.4889 -1.5371 -0.0995 1.7302 2.2369 -0.7106 0.3246 0.0968 2.2652 0.8682 1.8594 -0.1582 -0.6233 0.916 0.8344 0.0168 0.1467 -0.2335 1.2405 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F5900000022 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.1069 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10939801 23 18410011070381058376 1100329 8 18409447028835887939 11578080 2 16841641446254782225 12788726 201 18271542921900803160 12839892 36 18194678164072484185 13140716 1 18196370540264434840 1361 2 18266181638626101842 14394314 77 18336828585010551249 14705955 166 17488734567981667784 14725015 67 17979641135011702526 14790565 3 18267583498723550929 15131766 46 15432036671821962454 15403338 16 17096923564441615082 16719943 64 18411420605110961119 16728300 4 17679286490915412987 18681886 176 18411408528021608289 19319366 153 17821725010090877154 19591789 44 18339087111533273001 20028762 73 18272931605497355471 20511986 3 18114453535756816020 20775438 99 16907181178840688255 21133410 171 17191738034788511486 21703447 108 17622440962454429448 21859007 373 17896583021200226380 22113638 7 18409167718585868300 22223350 30 18128817632849797899 229767 44 18266167354081768746 23559900 14 18341053020738490944 3004659 81 18114191817608574956 3178227 256 18336281093456084177 3383291 50 18410296921412797579 38695281 34 18337673010462071203 3882209 13 17479984902923283342 4017518 198 17988648454800042958 463206 1 18334855069407682906 5085150 59 18264759983271370049 5104073 3 18341342157957931473 6138700 20 18337116639823398206 79837 15 18340780268845217851 9953998 17 18271228501189262416 9981440 41 18336837368861308099 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.84 12.38 5.67 1.16 11.04 7.56 0.07 -3.4 -2.93 -3.81 0.71 1.17 0.41 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1199.338 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 34 77 73 38 19 87 62 11 51 7 67 61 20 76 41 58 80 8 84 59 18 70 37 75 82 54 86 22 53 6 43 74 52 12 81 79 55 68 17 85 46 60 33 78 45 57 49 5 66 40 31 39 65 14 28 56 13 24 72 26 63 10 69 21 48 9 23 36 30 64 4 15 25 71 29 1 44 3 47 35 2 42 32 50 83 16 27 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.2 11 0.1 12 0.1 13 -0.15 14 0.27 16 0.09 17 -0.15 18 0.3 19 0.27 2 -0.57 20 -0.15 22 -0.15 23 -0.15 24 0.54 26 -0.15 28 -0.15 3 -0.57 36 0.15 4 -0.81 40 0.15 46 0.15 49 0.15 5 -0.73 50 0.15 51 0.37 55 0.15 59 0.15 6 0.37 7 0.27 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 25 hydrophobe 1 29 hydrophobe 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 11 12 rings 6 8 11 13 16 20 22 rings 6 9 12 17 23 26 28 rings 29 2 2 0 0 0 0 0 1 2