54687080 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 56 57 58 59 60 8 8 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 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 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 19 19 20 20 20 21 21 21 24 24 25 25 27 27 27 28 28 29 23 60 18 22 26 17 21 22 7 18 52 26 54 9 10 30 31 11 32 33 13 34 35 12 36 37 14 38 39 15 40 41 16 42 43 18 44 45 46 47 48 19 24 23 25 22 23 26 27 49 50 28 51 29 53 55 56 57 29 58 59 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 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 56 57 58 59 60 1.3525 -2.1882 1.0677 -1.1298 3.1451 -1.9426 -0.6274 -5.7567 -5.8488 -4.9337 -4.5116 -3.6417 -4.8693 -2.3592 -4.0861 -1.4885 3.9286 -2.6454 3.3005 1.1191 3.806 1.7705 1.8493 5.3158 4.0752 -0.3308 4.1129 6.0684 5.4482 -6.7736 -5.3279 -6.4461 -6.4058 -3.9165 -5.376 -3.9345 -4.7358 -4.2268 -3.3776 -4.4295 -5.8876 -1.7903 -2.6095 -4.0798 -4.5769 -2.0172 -0.5755 -1.1975 4.7035 3.1523 5.8638 -2.3243 3.6242 0.0646 3.1887 4.7674 4.5965 7.1384 6.0291 0.3926 -2.2236 -3.0329 1.6115 0.3621 1.0312 -2.0458 -1.7192 0.5138 1.4984 -0.7361 1.9952 2.7992 -1.679 3.3361 -2.9554 4.0475 0.1428 -2.7041 -0.9353 -0.2974 2.1535 0.863 -1.1354 0.321 -1.809 -0.5007 3.2718 -0.5539 -1.6193 0.216 1.0229 2.3622 1.0207 -0.4478 -1.2583 1.1545 2.6353 3.6379 2.1659 -1.1505 -1.9589 2.511 4.03 -3.6035 -3.5146 4.8992 4.4215 3.369 1.8057 2.5523 1.1227 -1.8079 -2.6555 -2.4024 3.6537 2.972 4.1027 -0.4027 -2.3041 -2.2736 1.0934 0.7763 -1.7302 -0.1742 -0.8795 -1.3087 -1.0898 -0.1433 1.0263 0.1773 1.5856 0.6148 -1.029 1.2509 -0.7267 0.2267 -0.0803 -0.3153 0.5625 -0.3532 -1.5436 -1.0469 0.4056 0.0797 1.35 -0.5218 -0.5692 0.8634 1.4991 -0.4273 -1.0146 0.7095 1.8421 0.459 1.034 1.9868 2.4492 0.2179 -0.2401 -1.8826 -1.3256 1.6945 2.0615 -1.611 0.0786 -0.2131 0.7003 -0.5815 -2.0666 -2.328 -0.4043 -2.2178 1.8632 -1.3801 -0.1209 0.2525 -1.0931 0.9719 2.1096 0.9525 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342756800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.593 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 47.238 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 18335697196256349195 12236239 1 18411133675594421286 12596602 18 17895196636522669419 12788726 201 18341340001414122223 12838862 33 18199738164983872665 13773456 30 17615399261085065237 14117953 113 18195531390171945021 14739800 52 18128248098548526696 14784336 7 18050552230543153575 15021287 119 18040998397424339432 15420108 30 17832419796063301992 15475509 8 18338249163419546982 16993438 75 17388804289544573317 17627616 140 18050290568092317417 17818456 19 18411983546321213703 20739085 24 17821734944075438742 25147074 1 18261398866699017420 3633792 109 18041540521894311031 392239 28 18343025462983669993 5104073 3 18042118920100946522 6299153 45 18338233752222300930 6700243 42 17342685536347015191 7226269 152 18340760482067826971 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 558.39 14.4 4.44 1.44 0.91 2.38 -0.01 0.25 -3.66 3.75 -0.25 -0.44 0.17 -4.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1143.535 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 320.9 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 106 17 45 63 108 36 22 30 131 3 104 33 85 79 96 67 126 86 95 53 64 117 94 46 119 5 76 87 6 49 9 13 8 43 18 128 114 28 69 129 115 42 77 80 41 113 37 101 21 72 47 89 100 120 62 92 61 7 10 122 51 97 118 12 75 60 35 109 78 91 19 4 15 103 70 50 59 74 130 48 2 127 27 71 88 44 31 26 107 83 11 55 32 25 125 116 90 93 56 23 38 57 82 29 16 98 68 105 65 123 20 102 54 14 58 66 99 112 111 81 84 34 24 39 121 52 110 73 40 124 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.53 15 0.06 17 0.12 18 0.57 19 0.03 2 -0.57 20 0.03 21 0.3 22 0.62 23 0.05 24 -0.15 25 -0.15 26 0.62 28 -0.15 29 -0.15 3 -0.57 4 -0.57 5 -0.48 51 0.15 52 0.37 53 0.15 54 0.37 58 0.15 59 0.15 6 -0.43 60 0.45 7 -0.43 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 6 17 19 24 25 28 29 rings 6 5 17 19 20 22 23 rings 29 0 0 0 0 0 0 0 1 14