2824763 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 16 9 8 7 7 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 16 16 17 17 18 18 19 14 15 12 11 6 11 20 15 19 7 8 9 10 12 21 13 22 23 24 25 14 13 26 27 28 16 17 29 18 30 19 31 32 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 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 1.9913 -5.2989 -0.6802 -1.0832 3.9089 -2.4618 -3.0948 -3.2062 -4.4723 -2.322 -0.2971 -4.5836 -5.2167 1.1668 3.6754 4.6373 5.9348 6.2205 5.1816 -0.5882 -2.7968 -4.9819 -1.8347 -2.97 -1.5677 -6.2891 1.6016 1.2694 4.4101 6.7219 7.2246 5.3521 0.4996 1.9268 2.1012 -0.2175 0.0481 -0.3053 -1.5454 0.8677 -1.6123 -2.8178 0.9372 0.8007 -0.4393 0.6253 0.1341 -0.0383 -0.3199 -0.4178 -0.227 -1.1015 1.8658 -2.5698 -2.8756 -3.6968 -2.8923 -0.4909 1.4356 -0.3087 0.0391 -0.4628 -0.6365 -0.2926 -0.9245 -0.3165 0.3693 0.3465 0.8879 0.1375 0.0531 0.0127 -0.156 0.1818 0.4551 -0.1965 -0.2807 0.681 -0.438 -1.4159 -1.0027 0.3546 1.2514 0.427 0.0667 -0.2246 1.1608 0.0924 -0.6086 -0.4435 1.2756 1.2432 -2.474 -1.7369 0.6995 2.3209 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B1A3B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.3462 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17632001028192249914 10803635 8 18260544520040880207 11045977 3 18060414746706138344 11128504 68 17095524019726118052 11315181 36 17775569749238740280 11796584 16 18411702088973024890 11809386 21 18261669385040693139 12236239 1 17894349973539736992 12516196 113 17418092135186041040 12616971 3 17022896848747917858 13167823 11 18113901602072450250 13288520 33 18412545435997786111 13533116 47 14117524212483409174 1420 363 17561368383194717412 14251731 8 18411418405944994853 14251752 14 18040428863201709413 14386348 63 17846502538792233662 14848160 23 17775849016818525374 15183329 4 17676485042788245526 15788980 27 18261115192229338010 15880784 105 16128654180158213734 17844677 252 18412266167975493520 17870717 6 18342466941014332463 19489759 90 18272933808425239533 200 152 17530966882518552012 20374829 77 18412544327210583920 20511986 3 17968082141066798722 21267235 1 18336831987420266523 220451 1 18040719151825688882 2215653 11 17989484104325140605 23198884 109 16515685559069930083 23402539 116 18408319982061949252 23536379 177 17530964674588811836 23557571 272 17987806207122637388 23559900 14 18343015635908391248 239999 70 18060702806321374574 26918003 58 18060419118792980328 29717793 49 17967820414861593614 300161 21 17749388187438565900 3004659 81 18333735736737749612 314173 85 17917437531368668112 351380 3 17894909642138319682 4015057 19 17203029894387208633 4214541 1 18410011048373276965 44062 13 18338800134129027887 5104073 3 18341337806902359361 5283173 99 18341892961369156313 542803 24 17312823775372426428 559249 180 18334855004666707691 59755656 215 18341899541876109126 67856867 119 18189900992878758116 7226269 152 18272654515524440065 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 371.76 15.68 1.82 1.02 11.1 0.6 0.08 1.8 1.52 -3.12 -0.1 1.54 -0.01 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 773.235 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 213.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 51 43 50 22 61 32 26 30 58 60 23 95 113 41 25 66 38 20 93 70 31 69 98 29 96 89 24 92 2 90 68 111 97 4 27 46 102 87 45 14 100 59 35 114 7 44 91 42 5 65 47 12 9 6 79 101 86 28 56 39 72 18 40 55 16 21 11 78 33 57 3 80 19 8 106 37 74 108 63 81 82 94 54 53 83 48 10 104 52 71 13 49 110 84 112 17 64 76 109 36 34 115 73 105 107 75 77 67 62 99 103 88 85 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 -0.33 10 0.14 11 0.57 12 0.19 13 -0.15 14 0.29 15 0.41 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.19 20 0.37 21 0.15 22 0.15 26 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.55 5 -0.62 6 0.12 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 3 acceptor 1 4 donor 1 5 acceptor 6 5 15 16 17 18 19 rings 6 6 7 8 9 12 13 rings 19 0 0 0 0 0 0 0 1 2