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1 1 1 1 17 8 18 22 48 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 -3.4976 3.4773 1.9284 7.794 -6.5247 -6.8727 2.1868 -2.1147 -1.3788 4.4554 7.986 0.3752 1.7804 0.8637 -0.7291 -0.0067 -2.416 -1.2938 0.7309 -2.4624 -0.1592 -2.7089 3.3974 2.0496 0.2128 -3.9529 2.4326 1.5272 -4.7316 -4.5554 5.8209 -5.9365 -6.1126 6.5009 6.7938 -6.7151 0.9554 6.1281 6.633 -5.6693 -6.1918 0.4697 0.8191 2.332 1.8446 -0.6159 -0.5899 -3.3167 -2.2093 -1.9917 -2.0871 -3.2956 -1.7984 2.7758 -0.5378 4.2091 3.4521 -3.6821 -4.2126 -3.9048 -7.7914 1.4441 0.1204 0.6204 5.4302 7.0113 5.6839 6.3695 7.5508 5.8371 -4.9562 -5.1746 -6.3037 -5.7081 -5.4934 -6.9489 -1.606 1.7423 -6.0124 1.9394 -0.2736 3.2046 1.2227 1.0461 -2.6316 1.533 2.4605 0.598 0.9224 1.106 1.4551 -0.9133 -0.3614 -1.2714 -2.0786 1.34 -3.1503 -0.4555 1.5208 -2.3591 -4.4807 1.3841 -3.6855 -4.729 2.2848 0.5242 1.7977 0.565 2.3255 1.5482 2.3653 1.4656 -7.0372 0.9694 2.8384 -1.1684 4.0548 2.0724 0.3939 0.0955 1.7986 1.3918 2.5188 -0.7073 -3.1795 0.633 2.333 0.4067 -0.5187 -1.5651 -5.2477 1.592 -3.8948 -1.6486 2.9361 -0.1575 1.4975 -7.9915 -6.9363 -7.0868 0.1351 0.5744 1.7268 2.0058 3.2948 3.5879 -0.6281 -1.8739 -1.7595 3.4797 4.7258 4.686 3.0886 -1.9428 -0.3527 -1.1163 -2.6065 0.6441 -0.1401 0.9966 0.8886 0.1721 0.1576 0.6576 1.2186 -0.7224 1.3285 0.6667 1.3636 0.9848 0.3469 -0.3927 0.5021 2.8655 -0.7347 -0.0661 0.2742 -0.6003 -0.2973 -0.1275 0.1267 -1.5185 -0.0877 -1.7099 -0.0648 -1.2503 0.7532 -0.983 -0.1621 -2.5485 2.1385 -3.3159 1.5657 -1.0508 -1.5516 1.6735 1.8722 2.4193 1.0952 0.8406 1.0673 -1.0871 -0.6757 3.202 3.4717 -0.2082 0.4192 1.1564 -0.6123 4.0423 0.8221 -2.056 -1.1323 -0.3846 -0.8637 0.8796 -2.4311 -3.0626 -3.2005 2.7989 2.5243 2.199 -3.9478 -2.6395 -3.9846 2.3626 1.0541 2.0425 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966D8700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 129.0159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.455 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18338535105083455178 10675989 125 18266182734264164456 10721379 63 18126291835286324598 11007060 377 18130505356991006848 11135609 187 18411699863594611312 11135926 11 18407758127826491373 11443803 9 18116413994357378745 11578080 2 17823723922145660175 11763715 3 17058081087107780131 12597179 24 18113903749397752011 13540713 4 17970373463228117139 13782708 43 12175617356523373417 15439362 3 18264772056387347009 20554085 129 18272636957866913472 21033648 144 17894907413166344133 21033648 29 18340767143705178032 23522609 53 17701828674841342841 23569943 247 14258025254832928612 3103668 31 17977379769884258503 3552219 110 11599452472428369018 4017518 198 18410298025984167014 4394409 98 18334577988172161780 4516262 110 18337667521789974605 45266715 3 18343588426180098438 504843 32 17895474838090995091 5080951 261 17844532316897720414 5085150 59 18335977675085093970 5219985 9 10952052264418445056 563151 97 18341894078297731297 57527295 17 18131345285876344353 5912855 24 10518618162526381132 6669772 16 18410296882499414751 6691757 9 18269842068318356784 6898599 12 18046353195820910564 9961470 85 18412825803369599138 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 783.64 19.01 6.99 2.36 8.21 15.82 0.4 -27.99 7.66 4.64 -0.99 -2.36 -0.41 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1712.371 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 428.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 29 79 23 57 74 75 65 37 77 49 59 34 52 8 51 24 33 15 26 13 18 73 47 63 42 61 46 70 58 60 9 38 64 81 39 48 62 20 78 10 40 80 16 53 55 69 44 12 31 32 36 27 54 21 67 11 19 30 56 22 72 45 43 17 76 41 14 7 50 6 25 28 5 35 3 66 68 4 71 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 49 1 -0.68 10 -0.49 11 -0.41 12 0.16 13 0.22 14 0.22 15 0.27 16 -0.16 17 0.45 18 -0.33 2 -0.57 20 0.41 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.06 32 0.08 33 0.08 34 -0.04 35 0.11 36 -0.15 37 0.28 38 0.18 39 0.18 4 -0.02 40 0.28 41 0.28 49 0.27 5 -0.36 54 0.15 55 0.15 56 0.37 57 0.15 58 0.4 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.51 8 -0.81 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 17 1 1 acceptor 1 1 donor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 cation 1 9 donor 4 7 12 13 14 rings 5 4 11 31 34 35 rings 5 9 16 18 19 21 rings 6 19 21 24 25 27 28 rings 6 26 29 30 32 33 36 rings 6 8 12 15 16 17 18 rings 41 1 1 0 0 0 0 0 1 2