67242434 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 16 9 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 18 18 18 19 20 20 22 22 23 23 24 24 25 25 7 12 26 14 21 8 11 14 21 46 47 8 9 27 28 29 10 30 31 13 32 33 12 15 16 18 34 35 20 17 36 19 37 19 21 38 39 40 41 22 23 24 42 25 43 26 44 26 45 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 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 7 1 8 9 27 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 -1.4605 5.4676 0.1173 -5.8236 -0.1702 -3.8921 0.2658 0.5547 0.589 2.0723 -1.6092 -2.2718 2.3974 0.5045 -2.4025 -3.6789 -3.7973 3.8793 -4.4365 1.8106 -4.581 1.9073 2.9494 3.1424 4.1848 4.2813 0.8717 1.6324 0.2838 -0.0075 0.3331 2.3687 2.6721 1.8204 2.1066 -1.8906 -4.2051 4.1977 4.0893 4.4832 -5.5195 1.0272 2.8877 3.2179 5.0715 -2.8879 -4.419 2.7419 -2.8324 -0.9283 -1.6853 0.1444 -2.7874 2.4305 0.9372 3.0412 2.902 0.2686 1.3561 3.543 -0.6563 -0.7374 1.4164 -0.6625 3.4389 0.4164 -1.2284 -1.7261 -2.0852 -0.9135 -2.6269 -1.4551 -2.3118 2.9375 0.7773 0.534 2.5829 4.1092 1.8525 3.3772 3.0536 4.5999 -1.6025 2.2519 2.3926 3.9029 3.9473 0.5013 -2.3421 -0.248 -3.2947 -1.21 -2.8971 -3.539 1.792 0.8879 -1.674 -0.8319 0.4073 -1.3913 1.3355 1.4149 -0.0261 -0.3574 0.3935 1.0011 -1.7064 -0.5378 -0.1948 0.9888 -0.2031 -2.0298 0.3869 -0.1624 -0.812 0.9341 -0.9038 1.2894 -0.5486 0.548 2.0961 1.3289 2.4007 -0.8245 -0.0192 -0.3994 0.4283 -2.4998 -1.6976 -0.5941 1.4476 -2.0782 -2.9986 -1.2715 0.3993 1.5181 -1.761 2.1425 -1.1257 -1.4405 -1.8255 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040209C200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.2188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.537 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17255693413398272083 11045515 52 18042684992711811148 11227688 84 17692533725388728511 11578080 2 18113887278625869293 11963148 33 17693644223564232615 12236239 1 18262240993389505818 12553582 1 18272652312364524323 13004483 165 17756701932068913360 13009979 54 18201444640218430849 13140716 1 18060414699582817625 133893 2 18263098715485593200 13540713 5 18343031003776019505 13583140 156 17751665168471882985 14784336 7 18199477721950619368 17138139 8 17913500309194912716 1813 80 18337953385652685134 200 152 17605563154273530610 20600515 1 17986960639235001236 20905425 154 18131078181216939301 23366157 5 18336263556392457633 23402539 116 18269830909070493155 23419403 2 18124847137232427736 23557571 272 17201933526290305924 23559900 14 18340752828546810555 25147074 1 18272102608174412897 312423 11 18271250512453600667 3504750 166 17759787162309525978 404807 78 16816573766706333283 4409770 3 17759511180194416797 469060 322 18190458247683751050 474 4 18189058758159939556 5104073 3 17988924492252606947 59554788 191 18342172220548281213 6669772 16 17553762159212405016 7471813 234 18410291389583941326 90316 7 17758407266420263320 9925002 15 17559369522320709078 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.94 9.77 4.67 1.67 4.14 2.66 0.16 -7.47 2.12 -4.71 0.68 -0.52 0.78 -4.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1075.789 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 54 95 12 27 68 75 49 80 46 93 20 63 82 66 10 48 79 36 28 14 70 9 92 55 43 4 52 5 85 64 78 29 89 77 84 25 98 45 35 83 19 51 97 102 57 103 67 69 21 30 94 59 38 40 23 8 91 33 22 58 81 44 65 50 73 13 72 71 41 42 32 39 101 26 61 31 87 100 74 96 76 17 53 104 3 86 99 90 15 47 1 60 37 56 6 11 62 105 16 18 34 7 24 88 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.33 11 0.12 12 0.1 14 0.54 15 -0.15 16 -0.15 17 0.09 19 -0.15 2 -0.19 20 0.09 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 3 -0.57 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.37 5 -0.48 6 -0.8 7 0.23 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 6 1 5 7 8 11 12 rings 6 11 12 15 16 17 19 rings 6 20 22 23 24 25 26 rings 26 1 0 1 0 0 0 0 1 2