3582693 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 17 17 9 9 9 8 8 8 7 7 7 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 2 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 27 13 13 13 14 25 14 16 12 15 28 12 16 29 15 22 13 14 18 17 19 20 21 30 23 31 24 32 26 33 26 34 27 35 27 36 37 38 39 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 12 9 10 13 14 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 -3.6187 6.4259 -0.0723 -0.1729 -1.996 -0.8265 -2.7469 1.1035 -1.7619 0.4152 -1.8226 -0.917 -0.7918 -1.6241 -2.198 1.3026 2.5776 -3.0193 3.7019 2.6002 -3.4646 -2.2749 4.8999 3.7983 -1.3753 -3.0898 4.948 -1.8242 0.7119 -3.3128 3.6819 1.7213 -4.1024 -1.947 5.7884 3.8195 -1.5774 -2.2872 -0.6377 -4.8917 -1.9871 3.6419 2.7084 3.3678 1.2869 2.117 0.6616 0.5562 0.8234 -1.3508 1.4096 2.7907 1.6327 -0.7325 0.5026 -0.1165 -1.3648 0.0393 -0.83 -2.6574 -2.6071 -0.5432 -1.4123 1.5217 -3.2974 -1.269 0.8311 0.7274 -0.8645 0.6059 -0.9981 -3.1539 -3.0513 -0.4221 -1.9822 2.588 0.9329 1.2047 0.2131 0.8919 0.0569 -1.9111 -0.916 2.3408 1.3895 -2.0784 -0.8892 0.1391 0.5382 -0.055 -0.7107 1.289 -0.6216 -0.8776 -0.4375 -1.5625 -1.2228 0.7438 -1.3086 0.7503 -0.8091 1.1576 3.6414 -0.1325 0.3811 -1.866 1.1041 -2.4808 -2.1491 1.3577 -2.035 1.6852 -1.4235 2.083 3.7804 3.7791 4.3835 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036AAE500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.0122 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.549 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11552529 35 17988926648115172550 11578080 2 18339630248159915237 12107183 9 18195546989704316595 12363563 72 18339643467905345550 12523318 42 18267562668818285986 12549972 3 16484472498484986022 12553582 1 18334859462695256219 12788726 201 18190443992212612859 12824470 246 18265619951514027503 13004483 165 18339635741216631063 13533116 47 17333377195920113955 13544653 18 18129093605409055030 13583140 156 17844224265401489946 13631057 29 18411696625969933074 13911987 19 16958187518330749036 13955234 65 17329716930020678427 20600515 1 18201732777100744021 20681651 13 18268421348712841682 20775438 99 16894811732241001490 20775530 9 18123469642151587751 21033648 29 15265691484483713107 21049683 118 16769013922704187427 21452121 71 18335983168031819556 23419403 2 17557385999366290217 23559900 14 18337090346566589372 23728640 28 18117279155389569736 3027735 51 18269263582814702183 345986 75 17841454796994914475 376196 1 15334636115904909520 463206 1 18116149063732777386 5924683 9 18338227181544563534 59755656 520 17842275861223220840 7288768 16 17128747786141073784 7970288 3 18337106894934162926 81228 2 18129681724287406535 9981440 41 17616533956573097128 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.01 9.23 4.8 2.16 14.79 0.98 -1.57 11.55 -0.39 -6.47 -0.33 -0.8 -1.53 -1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.923 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 76 85 62 128 120 108 111 47 103 98 52 93 46 75 54 88 86 28 73 97 36 31 37 124 89 61 92 99 35 96 67 91 32 15 23 64 106 65 66 4 125 87 114 78 90 109 102 17 22 26 116 25 113 71 44 126 70 104 13 3 83 121 94 119 11 123 110 122 107 79 105 55 100 53 45 69 74 127 57 6 10 38 59 118 7 81 95 112 56 21 101 5 80 68 8 33 9 43 2 60 30 82 39 48 20 72 42 117 51 50 84 24 49 77 29 58 27 41 115 16 18 12 34 40 63 19 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.18 10 -0.73 11 -0.62 12 0.73 13 1.02 14 0.66 15 0.41 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 0.28 26 0.18 27 0.18 28 0.4 29 0.37 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.34 5 -0.34 6 -0.43 7 -0.57 8 -0.57 9 -0.87 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 10 donor 1 7 acceptor 1 8 acceptor 1 9 donor 3 9 11 15 cation 6 11 15 18 21 22 26 rings 6 17 19 20 23 24 27 rings 27 1 0 1 0 0 0 0 1 4