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1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 9 13 14 15 45 1 1 10 12 18 20 46 1 1 11 7 17 16 47 2 1 21 13 63 22 64 19 2 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 -5.4024 -3.0542 -1.0324 -4.0962 2.7662 3.8481 -0.1031 4.0512 0.8663 -4.4461 -1.0982 -4.5419 0.2748 2.0165 -0.2001 -2.3285 -1.4548 -5.8198 -3.2279 -3.8605 -0.8597 -2.0831 2.9657 -0.3744 -5.7084 5.049 4.2669 -0.4079 0.6604 -5.6686 -5.6449 6.2152 3.5802 0.5935 1.662 -5.5655 -5.5418 1.6284 -5.5022 6.1955 7.3186 7.2792 8.4022 8.3825 1.23 -3.7791 -0.6145 -4.9426 -5.2704 -0.0563 1.0523 1.6268 2.5965 -2.0093 -2.9998 -2.3742 -1.6921 -6.4257 -6.3834 0.6621 -2.9665 -3.404 -0.6633 -2.2804 4.5758 5.3784 5.3384 3.9212 -1.2073 0.6982 -5.7246 -5.6721 3.9551 2.4967 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-1.9917 0.1098 -1.1579 -0.7253 0.7626 -2.6915 1.035 -0.6865 1.9714 1.0674 1.8741 1.4864 -2.9232 -2.8293 -1.2436 0.151 -0.7797 0.921 -1.8087 -1.225 0.0993 -0.8778 1.7187 -0.688 0.831 2.5226 2.6484 -2.5265 0.7937 -1.5609 2.6231 2.8056 2.9502 -2.5071 0.797 -0.9595 3.2095 -0.8487 -2.2191 1.5278 -2.9789 0.7575 4.9564 -1.4961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2778C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.755 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 17987785423321763356 11136131 41 18264205803894998706 11445158 3 18113902714300546389 11756154 5 18338232768832902617 12106331 60 18335977679528306379 12422481 6 18336816524984795211 12440605 4 17699010587510100713 14040221 97 18260832549291153269 14856354 85 18411985801606396967 15297060 5 18272647961926533330 18608769 82 18341615936041406606 5265222 85 18342176713247901820 6523845 18 18060138768881943194 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 858.92 19.05 5.97 2.48 24.74 2.93 -1.88 -5.51 -1.15 -5.99 1.43 1.57 0.85 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1806.615 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 479.5 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 3 133 37 68 29 9 18 124 145 7 36 86 66 82 135 43 148 52 39 50 89 127 13 28 60 121 90 64 59 131 140 44 22 111 45 57 58 10 163 30 120 71 11 116 113 73 94 130 78 128 159 98 126 161 91 51 134 27 118 115 155 81 122 99 25 107 67 34 114 32 65 153 80 87 48 8 154 23 146 77 110 61 117 151 53 74 20 132 106 105 160 112 104 70 97 109 152 147 69 35 42 139 156 40 26 15 84 76 83 62 138 79 103 24 12 1 31 55 16 157 149 144 96 4 123 129 125 102 158 119 108 164 141 72 21 95 137 101 142 14 33 6 162 63 150 75 38 41 19 17 136 54 88 100 5 93 85 56 143 47 49 2 46 92 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 61 1 -0.19 10 0.06 11 0.3 13 0.14 14 0.06 15 0.57 16 0.28 17 0.14 18 0.14 19 0.14 2 -0.43 20 0.66 21 -0.29 22 -0.29 23 0.57 24 -0.14 25 -0.14 26 0.44 27 0.3 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.14 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.68 60 0.37 63 0.15 64 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 83 0.15 84 0.4 85 0.15 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 24 28 29 34 35 38 rings 6 25 30 31 36 37 39 rings 6 32 40 41 42 43 44 rings 44 3 3 0 1 1 0 0 1 6