17477 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 53 53 53 53 53 53 8 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 2 3 4 5 6 7 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 23 23 24 25 28 29 30 31 18 19 24 25 28 29 20 21 26 27 32 42 33 43 32 33 16 26 38 17 27 39 18 24 19 25 22 23 26 34 35 27 36 37 28 32 29 33 30 31 30 31 40 41 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 -5.3735 5.3765 -3.748 3.7479 -9.3524 9.3519 -0.0042 -2.2267 2.2267 -8.2162 8.2167 -8.9317 8.9341 -3.5578 3.5476 -4.8574 4.8587 -5.8415 5.8431 -1.1667 1.1686 -7.132 7.1332 -5.164 5.1645 -2.3664 2.3675 -7.4386 7.4389 -6.4546 6.4546 -8.1723 8.1738 -1.0991 -1.2972 1.0965 1.2947 -3.5222 3.5144 -6.6936 6.6931 -8.915 8.9158 -2.0666 2.0642 3.1014 -3.1003 1.1571 -1.1554 0.0004 0.2507 -0.2495 -2.2352 2.2357 -1.1705 1.1688 0.3952 -0.3948 0.5403 -0.5408 -0.4005 0.3998 0.1311 -0.1324 -0.2479 0.2477 1.6339 -1.6334 0.267 -0.2672 0.8456 -0.8449 1.7866 -1.7855 -1.2285 1.2279 1.0255 -0.7575 -1.028 0.7571 -0.0003 0.0025 2.6401 -2.6383 -2.8901 2.8904 1.8277 1.8312 -1.0262 -1.0271 -1.533 -1.5373 0.1941 -1.1453 -1.1413 -0.5152 -0.5143 1.3613 1.3602 0.7921 0.7992 0.2864 0.2875 0.5896 0.5907 0.986 0.9913 0.083 0.0826 -0.5233 -0.524 0.0739 0.0777 -0.7269 -0.7288 -1.03 -1.032 0.3951 0.3948 1.6154 1.6137 1.6183 1.6186 1.7301 1.7366 -1.6611 -1.6644 -0.3029 -0.302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000444500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 141.5908 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.565 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18410851070787792442 10299344 5 15769775753689006554 10391435 84 18187365437117212779 10677351 14 18410013212773134831 11135926 11 12751235861856962941 11315181 36 16226054392747154721 12082328 90 17988926630877346273 12089408 11 16153427242209789880 12758862 11 18335425702825404523 13811026 1 18410291397778210820 14118638 360 18337671897463927625 14294032 229 16732977596475859583 14512766 119 17897440584815014725 150020 25 18410575071778177040 15064986 266 18200878375505487393 15183329 4 16630520717911519556 15328684 2 16516512318478970448 15419008 47 18412256225237518921 15419008 91 18261658342779956485 15461852 350 18113623386944145431 15510794 2 18410012122342129754 1577012 14 17095799928710140977 15840311 113 18342461452848014340 1754911 235 18335136484117558565 17686467 74 18040998466692871141 18335252 98 18413110558571948931 21792965 169 17346609577720156800 335507 130 18410291449412803293 4073 2 18335424551684907019 44280117 145 18340485660591414159 44880568 143 18263366901781061165 4625314 4 18410856585409593347 4874694 18 18333445430976527563 636775 8 17458635558153323539 6691757 9 16588317072719302489 67123 10 18410573993741385733 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 699.69 37.76 2.84 1.66 0.02 0 0.22 0.01 -6.91 0 -0.32 0.01 0 6.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1356.601 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 437.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 61 70 14 3 69 4 22 97 67 103 27 92 80 101 65 34 74 12 93 36 41 13 7 91 44 2 6 57 95 35 45 55 98 39 64 59 100 90 10 28 26 73 37 86 89 11 105 15 52 43 53 81 75 42 17 18 104 79 63 102 77 19 82 76 9 84 23 31 33 21 51 49 40 25 94 87 78 88 66 71 46 16 72 56 54 47 62 24 83 38 32 58 5 85 30 68 20 48 96 60 50 29 8 99 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 10 -0.65 11 -0.65 12 -0.57 13 -0.57 14 -0.55 15 -0.55 16 0.12 17 0.12 18 0.08 19 0.08 2 -0.08 20 0.34 21 0.34 22 0.09 23 0.09 24 0.08 25 0.08 26 0.57 27 0.57 28 0.08 29 0.08 3 -0.08 30 -0.15 31 -0.15 32 0.63 33 0.63 38 0.37 39 0.37 4 -0.08 40 0.15 41 0.15 42 0.5 43 0.5 5 -0.08 6 -0.08 7 -0.56 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 hydrophobe 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 donor 1 15 donor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 12 32 anion 3 11 13 33 anion 6 16 18 22 24 28 30 rings 6 17 19 23 25 29 31 rings 33 0 0 0 0 0 0 0 1 3