70629178 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 8 8 8 8 8 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 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 35 9 36 15 49 25 59 25 7 8 11 26 9 12 27 10 28 10 29 30 31 13 32 33 14 34 16 37 15 38 17 39 19 40 18 41 42 20 43 44 21 45 46 22 47 48 23 50 51 24 52 53 25 54 55 56 57 58 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 6 7 11 8 26 2 1 7 6 12 9 27 2 1 8 1 10 6 28 2 1 9 2 7 10 29 1 1 15 3 14 17 39 3 1 12 7 34 14 38 15 2 1 13 11 37 16 19 40 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 4.0116 4.2549 -0.6222 -2.778 -0.5809 2.0971 2.2142 3.5527 3.5128 4.3262 1.1488 1.0364 1.0147 0.2893 -0.8953 0.1706 -2.1842 -2.5506 -0.81 -3.7926 -0.5998 -4.2024 -1.6102 -5.4318 -1.5712 1.7507 2.3508 3.7046 3.3231 5.3598 4.3397 0.1571 1.4636 0.7802 4.9439 5.0722 1.6924 0.5424 -1.0654 0.1893 -3.0076 -2.0807 -1.72 -2.7161 -1.815 -0.8059 -4.6283 -3.6032 0.1667 -0.66 0.4147 -3.3752 -4.4132 -1.4225 -2.6181 -6.2853 -5.2409 -5.7086 -2.7512 0.3342 -2.228 -4.4295 1.7562 1.409 0.4829 -1.0014 0.8653 -1.0617 0.1899 0.7314 -1.5222 2.1517 -2.5594 -3.0815 3.0857 -3.0942 -1.7196 2.8423 -1.744 3.7515 -0.3622 3.5224 -0.4436 2.1249 1.0596 -1.6021 1.9493 -1.0852 -0.0431 0.8619 0.3324 0.1334 -1.019 0.5912 -2.2152 2.4459 -3.0707 -2.5027 4.0775 -3.4748 -3.8146 -1.3177 -1.0224 3.0234 1.7992 -2.1817 -2.4064 -4.4186 4.8012 3.5975 0.0852 0.2995 4.2264 3.7122 -0.8596 -1.0742 0.5541 0.8568 1.994 -0.4093 -1.4168 -2.8921 -2.4448 0.4711 0.0829 0.7561 -0.7436 -0.376 1.6384 -0.6717 2.1114 -0.2661 -1.0296 1.6473 -0.1966 0.3707 0.5372 1.2676 -0.6815 1.7786 -1.8095 2.6711 -2.3886 -0.3994 0.9941 0.7674 -1.8233 -0.1006 -1.2426 1.3962 2.5047 -1.601 2.0949 -0.9361 2.9108 0.6597 -1.9452 2.0912 -0.8146 0.6262 0.9614 -0.4602 0.9397 0.2116 0.7074 2.1214 -1.9857 -0.3674 -1.0712 2.3416 0.9306 -2.6273 -1.422 2.1264 3.5453 3.0258 -3.2827 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435B73A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.6391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18188788175019604395 11244481 83 16737799148706248945 11421498 54 16732700566958995401 12156800 1 17621367538753713909 13402501 40 18336820897719762749 15210252 30 18048334515610391996 20587220 17 17416407555235946105 20600515 1 18198647572863258887 238 59 17616232699055512309 35225 105 17245783227143381453 4409770 3 18339061723617680490 5283178 26 18342179994433695005 539174 4 17544757184981890039 6287921 2 17259059026732032830 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 7.68 5.36 2.68 2.13 0.47 0.67 -3.64 -5.02 2.27 2.85 2.3 2.21 1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.634 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.5 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 60 31 45 120 124 57 10 80 135 30 126 20 94 41 155 136 88 36 148 33 141 153 75 81 58 152 3 151 23 107 147 110 156 145 121 6 56 99 21 35 32 16 17 46 29 50 5 129 150 98 79 117 77 84 104 112 122 130 115 76 132 40 64 92 93 138 72 63 100 61 116 48 128 66 125 95 43 54 157 83 106 114 89 24 149 131 26 97 154 91 18 53 109 19 51 12 105 96 28 69 73 123 37 143 118 78 62 55 27 9 44 142 22 15 90 74 7 70 59 103 52 119 39 13 87 86 14 42 49 82 85 127 101 111 146 133 47 2 25 113 4 144 102 140 108 68 139 67 137 34 71 38 11 8 65 134 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 19 0.14 2 -0.68 23 0.06 25 0.66 3 -0.68 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 4 -0.65 40 0.15 49 0.4 5 -0.57 59 0.5 7 0.14 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 19 21 23 hydrophobe 4 17 18 20 22 hydrophobe 5 6 7 8 9 10 rings 25 5 4 1 2 2 0 0 1 1