56639542 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 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 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 19 20 20 20 21 23 23 24 24 25 25 26 18 21 13 22 7 10 12 11 13 39 16 22 43 8 11 27 9 28 29 10 30 31 32 33 34 35 36 37 38 14 15 17 16 40 18 19 41 19 42 21 22 23 24 25 44 26 45 26 46 47 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 2 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 7 4 8 11 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 3.2962 -2.3487 4.7808 -6.642 -2.8957 2.6597 -5.2543 -5.2717 -6.7191 -7.4622 -4.2332 -6.9897 -2.0286 -0.7224 0.3643 1.6402 -0.5543 1.7979 0.6951 4.6444 4.4047 4.0331 5.5538 5.0743 6.2086 5.9688 -5.0165 -4.9687 -4.5984 -6.8064 -7.1188 -8.4833 -7.5106 -4.4488 -4.2419 -6.4122 -8.0455 -6.8182 -2.5805 0.2303 -1.3767 0.7902 2.326 5.7578 4.9074 6.9065 6.4791 1.3606 -1.969 -2.4855 -0.2073 0.1008 -1.6516 0.028 1.5042 1.8018 0.4927 -0.2469 -1.621 -0.794 -0.2852 -1.1528 -0.6779 1.067 0.6797 1.5447 -0.3706 0.949 -1.5486 -0.637 1.9914 0.4062 1.7211 -0.5702 2.1639 1.6937 2.154 2.5837 0.6623 -0.0589 0.3423 -1.3039 -2.1231 -1.7378 -2.147 1.0371 -2.2116 1.7754 2.5998 -2.6057 -1.658 3.0282 0.1919 2.5367 1.6189 0.0361 0.8548 -0.6035 -0.855 0.7032 -0.1814 0.221 0.5968 0.3883 -1.2781 -0.6824 -0.2171 0.1694 0.2736 0.6224 0.439 0.9353 0.8318 -0.0878 0.3005 0.5666 -1.1243 -0.3578 -1.777 -1.3935 0.7103 -0.6012 1.0642 1.6296 -0.0596 0.0323 1.3361 -2.177 -1.5645 -1.465 -0.9515 0.2636 -1.0853 0.0561 0.4064 1.0817 0.8235 -1.4389 -0.073 -2.5809 -1.8972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360403600000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.5579 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13767931247140942500 10299344 5 18411138026601637135 10638233 991 18409449197979255213 106641 1 8646487389540580388 10906281 52 18271539615023417915 11724838 91 10665233670150495352 11796584 16 15482664714892358750 12166972 35 17917710245102920161 12236239 1 18343862208738421641 12730499 353 17458064842017627370 12788726 201 17917716746997383200 13533116 47 18261109621915750842 13782708 43 15122932033051688965 13914758 101 12535356675407086627 13955234 65 17023454249640802626 14251752 14 17275106120040596029 14251757 52 17240478092224593413 14251758 9 16056878031332879637 14347424 109 11167939148192812758 14461889 52 13045945715506842449 14790565 3 18338798910120974721 14849402 71 18337115661336434193 14933364 13 18343021095228081225 15183329 4 17917996062032759185 15188451 53 12463580547645002868 15461852 350 17774995792592596517 15475509 8 18272098187925474045 1577012 14 18413105053151784617 19319366 153 17968087608186530298 19377110 9 13262396686967830969 20567600 234 12613038318428183748 21150785 3 18409733984343712669 21304304 249 10591768679839034932 21521721 280 17894635842130906763 22061861 79 13830130585628029417 22079108 93 14273455894355597512 221357 26 18131353012090161832 23081809 10 18410567380040635927 23522609 53 18339943531864652793 23559900 14 15338827724538162850 25147074 1 18270407066612540832 255183 451 17982739572054424718 29717793 49 16487256582069359256 3004659 81 18342738494969938982 34797466 226 16732707133752857142 394071 54 17095528434831433276 397830 11 16371307622154233561 4073 2 18113902697416101763 4340502 62 13406792229271511632 59682541 35 11458431262480346460 59755656 215 15698005102337500205 6328613 192 18409452492377173249 70251023 43 17605549939170721154 9996256 80 18271801346393957191 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.24 20.72 2.1 1.27 25.15 0.19 -0.22 -2.84 -6.05 -0.87 0.39 -1.71 -0.17 -1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1099.118 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 61 53 24 10 81 64 21 70 66 17 40 18 63 80 11 79 37 60 55 91 83 45 16 78 71 54 26 86 72 65 1 35 29 13 76 19 90 74 56 4 48 9 89 27 52 2 87 43 22 44 88 92 39 49 68 23 38 46 36 59 33 77 15 30 7 101 82 57 99 41 47 93 14 98 32 96 100 95 69 34 20 85 5 8 51 25 75 84 62 31 73 42 6 50 67 28 58 12 97 94 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.2 10 0.27 11 0.3 12 0.27 13 0.54 14 0.09 15 -0.15 16 0.12 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 0.09 21 0.1 22 0.54 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 39 0.37 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.55 7 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 14 15 16 17 18 19 rings 6 20 21 23 24 25 26 rings 7 1 6 16 18 20 21 22 rings 26 1 0 1 0 0 0 0 1 4