3661 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 8 8 8 7 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 11 13 13 16 41 5 6 12 7 9 22 8 10 23 8 24 25 26 27 11 28 29 11 30 31 32 33 34 35 14 15 16 36 17 18 37 38 19 39 20 40 21 42 21 43 44 1 1 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 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 5 4 7 9 22 3 1 6 4 8 10 23 3 1 14 13 15 16 36 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 -0.0201 0.2418 3.0605 -4.011 -3.7039 -3.4622 -4.0301 -3.8697 -2.1995 -1.933 -1.3238 -5.4395 0.6671 2.042 2.8246 2.8024 3.74 2.5969 4.4577 3.3147 4.2451 -4.2726 -3.8327 -3.3814 -5.0653 -4.8285 -3.1357 -1.969 -1.9996 -1.6859 -1.4579 -1.225 -5.8009 -5.6167 -6.0552 1.8498 3.758 2.2117 3.9118 1.8993 3.7816 5.1827 3.1536 4.8051 0.0506 2.1035 2.5649 -0.3672 0.8416 -1.4496 0.4501 -1.0718 1.1151 -1.4119 -0.061 -0.5237 1.1962 1.1684 -0.066 2.4693 -0.6078 -0.61 -1.7404 -1.7426 -2.3078 1.7189 -2.4402 0.9449 0.7134 -1.5339 -1.3884 2.0293 1.3423 -1.6314 -2.2087 -0.0428 0.3082 -1.4388 -0.5685 1.1288 2.5105 3.3436 -0.1707 -0.1819 1.9482 -2.1801 -2.1815 -3.1887 0.4106 -0.5999 -0.9266 0.9019 0.114 0.0633 -1.3315 -1.3652 0.3098 0.2538 -0.1474 1.1642 0.1038 0.7655 0.3464 0.4709 1.2265 -0.9021 0.8423 -1.2862 -0.414 0.4424 0.3499 -2.0617 -1.5791 -1.6286 -2.1133 -0.2451 1.366 1.3017 -0.3324 -1.2408 1.7787 1.7399 0.2601 1.8466 1.0045 0.7635 2.2054 -1.6148 -1.1377 1.521 -2.2666 -0.7138 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E4D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.6452 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17389956874283588612 10498660 4 8934707894860829146 10616163 171 18053102006112065014 11405975 8 18412546492296263441 11595378 159 15051741879909117698 116883 192 18339640032232032876 12107183 9 17984715415306280401 12363563 72 18338520742342889346 12553582 1 18338241457725809038 12616971 3 18201718462085633059 12633257 1 18272937119855853775 13224815 77 18059292166492445703 13296908 3 18114177570816697993 13533116 47 18272649099749702659 13544653 18 17988637459208139938 13583140 156 15840968010817335593 13675066 3 18060414690470662793 13955234 65 18339926034273059544 14252887 29 18272646819095714546 14866123 147 16976754485688560690 15163728 17 16445906269453180732 15239154 128 11097855168440818911 15422964 175 17985828130043293070 15442244 35 18412546483300367712 15788980 27 18336260171968634847 15848702 151 18201153269753192399 15885798 251 18411704253103525993 17349148 13 17917709093381322795 17492 89 18341329010883611831 17804303 29 18409733919808400905 17818456 19 17559969714099318345 17844677 252 18113902658813928549 1813 80 18187091619851056164 18186145 218 17894346687657647001 19141452 34 18131067113339132903 193927 3 18411144605953607475 19862831 5 14634869712849116982 20281475 54 18201999971216158903 20369508 70 18187640289417948506 20645477 70 18409164441467824930 20681651 13 17487903525990346147 21756936 100 14402610097323651338 221490 88 18336271235857182546 2255824 54 18334297591368943730 23503953 91 17775567541931511619 23559900 14 18413100663204571856 312423 11 18337403676862294265 314173 41 18409453553234257874 3421961 26 18412544301978720650 5104073 3 18341337772932660427 5161694 15 18114178631520645735 5281201 14 18040715887376445413 5924683 9 16844995884701505423 633830 44 18113611296753696913 7064713 232 16773790385651231415 7364860 26 18341613763352554600 8863177 126 17969238874454871579 90127 26 17821726144072823889 9709674 26 18337952401931361003 9841814 1 18260820489317897688 9971528 1 18202278074838857506 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 409.58 10.94 2.44 1.23 4.86 0.81 0.14 -4.56 -1.08 -2.9 0.38 0.2 -0.2 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 871.341 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 74 113 33 105 96 123 67 55 16 126 13 57 111 82 91 54 106 40 80 44 112 18 121 41 119 70 73 116 93 129 88 125 103 92 109 64 8 87 66 86 114 124 20 52 58 102 110 42 24 78 11 68 77 90 107 50 28 63 9 115 10 23 2 7 12 104 6 17 53 75 61 37 69 98 29 26 30 130 71 97 48 47 117 100 5 49 85 62 27 127 118 94 76 51 95 39 84 3 46 31 101 108 59 43 65 34 15 38 72 122 120 60 99 35 32 83 79 81 36 25 89 19 22 128 45 4 14 21 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.43 11 0.28 12 0.27 13 0.66 14 0.2 15 -0.14 16 0.28 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.68 39 0.15 4 -0.81 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 5 0.27 6 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 6 15 17 18 19 20 21 rings 8 4 5 6 7 8 9 10 11 rings 21 3 0 3 0 0 0 0 1 1