69933630 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 48 49 50 51 52 53 54 55 17 8 8 8 7 7 7 7 6 6 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 21 23 23 24 25 25 25 26 27 27 28 28 29 29 30 26 13 14 15 16 19 25 9 10 11 22 23 47 20 24 22 24 12 31 32 14 33 34 13 35 36 15 37 38 39 40 41 42 43 44 18 19 18 20 22 45 21 21 46 26 27 48 50 51 52 28 29 49 30 53 30 54 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 4.771 -7.4359 -1.6238 -2.6936 -4.9775 3.4041 1.6757 3.6216 -4.1983 -5.851 -5.779 -2.9805 -6.5917 -6.6629 -2.0806 -0.8097 1.4104 0.5693 -1.3461 0.8805 -0.5031 2.7966 4.5877 3.0027 -3.1612 5.3024 5.0456 6.4753 6.2185 6.9335 -4.8031 -3.8423 -5.2675 -6.538 -6.4575 -5.1292 -3.273 -2.4149 -7.2332 -5.9445 -6.0187 -7.3579 -1.2177 -2.6012 0.9633 -0.8741 3.0234 3.6378 4.501 -4.2532 -2.8082 -2.9225 7.0441 6.5733 7.8462 2.2474 0.2417 0.8457 -1.6906 1.2961 0.2281 -3.4839 -2.0706 2.1771 2.0768 0.356 2.7128 -0.5441 1.1365 1.5838 -0.2275 -1.1456 -0.0497 -1.4932 -2.4288 -2.5781 -1.0358 0.8007 -3.2476 -3.0193 1.7396 0.4132 2.2911 0.9647 1.9037 3.0073 1.6296 2.7392 2.6976 0.9055 -0.2726 3.3441 3.3491 -1.2055 -1.1765 0.5601 1.7139 2.0174 0.9264 0.9507 -3.585 0.7261 -4.1015 -0.3035 -2.9928 -3.7087 -3.3661 3.0241 0.666 2.3337 2.2095 -0.9161 0.8188 0.4008 0.0564 0.3946 -0.2076 -0.0575 0.9239 -0.8308 0.8522 0.178 -0.0742 -1.717 -0.3062 0.5651 0.2541 0.5144 0.3567 0.0421 0.0984 0.1901 -0.0974 -0.2439 0.1763 0.6462 -1.3566 0.1306 -1.8723 -1.1287 1.3108 1.8065 -1.4783 -0.2408 1.5178 1.4716 -0.6675 0.8702 0.5169 -0.694 -2.3922 -2.3351 -0.8263 -1.0122 0.6739 -0.0713 1.1946 -0.4458 -1.9654 0.2522 0.9508 -0.8349 0.6971 -2.8544 -1.5307 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042B1A3E00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.5265 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.998 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967534597213881051 10454371 7 18272655688081828877 12760667 363 9223230724157645425 14068700 686 18263361400365486549 14257110 125 18409171008847373316 14347424 109 8214134162078727694 14394314 77 18341339907970191289 14767858 380 18343015584621822181 15082195 135 18336272318347203332 15575132 122 18337962306331517838 15961568 22 17967538943257314820 17980427 23 17458911556138935134 20058555 10 18408323276676385565 21033648 29 18198899391977377944 23522609 53 17702681947235338641 23559900 14 18199183980468151114 23569914 152 17412477835609836518 3103668 31 18053382390352498311 335352 9 18339085900758950654 3918712 181 18338513153326360960 4073 2 18260271807546403467 44249763 50 17988068028091066098 45377200 153 16199858592729631439 550186 72 18335702698563733893 59755656 215 18412825798014042880 6036956 94 16962960549873373404 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.72 19.46 3.88 1.3 7.39 2.46 -0.09 -15.5 -6.24 -1.02 0.29 -1.05 -0.89 0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1239.618 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 6 116 143 56 30 160 82 86 120 144 90 156 48 138 147 158 33 103 95 89 67 140 84 109 113 1 137 60 31 127 151 26 53 104 131 101 75 93 132 155 107 129 51 148 121 41 3 92 55 112 19 24 71 45 102 85 43 91 115 106 65 122 100 114 42 88 81 22 130 136 12 117 13 96 7 139 161 128 25 152 54 38 83 36 150 145 17 87 66 11 76 58 39 46 27 4 124 15 111 40 28 59 77 49 47 146 14 29 159 72 126 135 118 35 61 79 141 62 73 123 63 149 20 32 105 57 69 78 98 23 157 44 108 154 8 142 134 64 9 2 68 94 110 80 18 97 5 70 21 125 37 34 10 52 99 119 74 16 50 133 153 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.18 10 0.27 11 0.27 13 0.28 14 0.28 15 0.28 16 0.08 18 -0.15 19 0.08 2 -0.56 20 0.31 21 -0.15 22 0.41 23 0.1 24 0.47 25 0.28 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 4 -0.36 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.81 53 0.15 54 0.15 55 0.15 6 -0.6 7 -0.62 8 -0.62 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 3 6 8 22 cation 3 7 8 24 cation 6 16 17 18 19 20 21 rings 6 2 5 10 11 13 14 rings 6 23 26 27 28 29 30 rings 6 7 8 17 20 22 24 rings 30 0 0 0 0 0 0 0 1 3