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1 2 1 2 1 1 1 1 1 1 15 6 14 21 46 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 7.1812 -0.9593 1.8079 1.0323 -6.6424 -0.1704 2.2066 -3.6729 -0.2673 0.4561 -1.7685 0.1468 0.1891 -2.3118 -1.5852 1.684 1.1656 -2.8699 -4.0427 0.6101 -1.6778 -0.083 3.331 -2.9971 -4.6117 -5.3216 0.881 -0.7228 -4.2694 4.5761 -5.4138 0.3001 1.7924 5.3162 4.99 6.4701 6.1441 6.884 -7.7771 1.5163 0.4254 -0.0394 -0.372 -0.7248 0.5626 -2.0364 2.2548 0.6624 1.5948 1.8178 -1.2454 -2.7109 -0.86 3.5778 3.086 -2.1234 -5.4507 -4.1465 -4.9614 -6.1797 1.4816 0.282 -1.4639 -1.256 -4.3556 2.3395 2.5458 0.995 -0.2139 -1.0251 5.0042 4.423 6.4665 7.7825 -8.667 -7.8478 -7.7948 0.0085 -3.1627 -2.5976 -5.5636 3.1549 -1.6323 1.9829 -0.4166 0.8426 -0.3069 0.647 0.7882 2.1895 -0.5309 -1.7643 2.476 1.8664 1.4917 0.8042 -2.6912 -1.988 -4.0094 2.7912 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ncbi.nlm.nih.gov 2012.05.21 0396613E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.4519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.151 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18341054120048762644 11007060 377 18128255777776017712 11227688 84 16756344757181733708 11445158 3 17980746152570637965 11991303 11 18189052156436288732 12660671 118 18054789477630309653 12788726 201 17981025729045280323 13008946 113 18047198453273616861 13540713 5 18129927981260264565 13782708 43 16557059193564885989 13941206 138 18410292531902856288 14150023 24 18409162195057959096 14150023 79 18410014295490041177 14394314 77 17256247047566661027 14395042 70 18195816167693436345 14415361 192 17685227071120951718 14790565 3 18410854365381344020 14840074 17 17749104539224800060 15064981 194 17827089712001251420 15064986 266 18266748068389230364 15160629 57 18193829336911565760 15183329 4 18130795564074833736 15351339 4 17987802882290755304 15439362 3 18264490577501317153 15664445 248 17769104440458010518 15927050 60 18342173380263784671 15968369 153 17840010081586613818 16090146 7 17970055858522061231 19319366 153 18410856512400437068 19958102 18 18265602346844261652 21133410 230 17975448954825797674 21133665 82 18342461444305221046 21772528 278 17749112235858409034 22440779 20 17395597428936312816 22889206 1 18192432974635746715 244849 19 17753640986909633417 3383291 50 18194955473168749594 3411729 13 18269557148355939561 4058900 60 18409736135922004632 4073 2 18051407668270501680 4408954 64 16523031606450849803 5265222 85 18340209703688349448 563151 40 18342181098076974049 563151 97 18409441501830358301 5912855 24 17471305414273999732 79837 15 18265052616251037891 9896288 288 18340773758075496163 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 756.91 14.45 7.84 1.79 6.97 13.23 0.32 -22.93 0.93 1.36 -3.09 -0.08 1.8 -2.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1647.334 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 415.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 131 35 117 113 79 107 109 82 145 121 37 75 49 130 10 58 65 26 132 104 149 101 137 102 133 96 8 84 144 69 95 92 13 70 19 85 110 77 7 68 138 28 108 27 42 152 154 99 44 115 120 71 118 76 74 83 53 62 112 18 43 66 30 48 20 124 41 146 61 94 98 126 91 155 150 88 100 40 136 63 9 64 81 140 29 103 4 125 128 129 50 141 89 139 134 111 135 33 45 25 67 119 16 51 116 5 78 73 15 57 54 123 55 24 142 60 32 105 87 97 17 93 39 36 6 52 14 31 127 86 90 153 3 23 143 151 46 34 148 1 56 72 21 38 80 147 47 22 59 114 106 11 122 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.27 17 0.27 19 -0.15 2 -0.68 20 0.57 21 0.28 22 0.06 23 0.41 24 -0.15 25 0.26 26 -0.15 29 -0.15 3 -0.57 30 -0.14 31 0.08 32 0.28 33 0.28 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 -0.15 39 0.28 4 -0.56 5 -0.36 56 0.15 6 -0.66 60 0.15 65 0.15 7 -0.81 70 0.4 71 0.15 72 0.15 73 0.15 74 0.15 8 0.05 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 11 14 18 19 rings 6 18 19 24 26 29 31 rings 6 30 34 35 36 37 38 rings 6 4 22 27 28 32 33 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings 39 1 1 0 0 0 0 0 1 1