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1.5565 0.2493 2.0003 -0.3022 -1.8052 0.0352 1.4881 -2.203 -1.2249 -0.1005 -2.0241 -0.5645 0.2505 -1.6967 -0.1818 1.6003 -0.6251 -1.5639 0.6452 -1.2323 0.9766 0.0377 2.9936 -1.2506 0.3499 2.1273 1.7928 -0.3366 3.0958 -0.0324 0.2088 -2.3774 -2.0705 -1.0164 0.3518 0.6397 1.8973 1.7813 0.3968 -3.2845 -1.9684 0.5132 -2.9218 -2.3403 -1.9553 1.3898 -1.974 1.9691 3.8982 2.1805 3.1893 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0429063200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.3489 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.919 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 10881700021552592112 11135609 99 18189332382554196318 11621639 307 13479406115837226103 11763389 116 18337955558759684886 12422481 6 16128103247386363604 12559416 39 17757536831248321931 1361 87 18337386050532263231 13690498 29 17095525072341460957 13782708 43 18410011048141279031 14910302 57 18261103115314233617 14950920 106 17846509170654145211 14951699 99 12175615188092123618 15021287 119 17131829850261599421 15082195 135 16806473421217485646 15183329 4 17022625264495814554 15530120 55 17168441427156448862 16112460 7 17561073739880042790 18603816 31 18116444656487523433 19841028 212 17844235441023167351 21796203 349 17704074010602061664 23559900 14 18259702311224845517 244849 19 18340473556218741185 392239 28 13614524030701787315 42626532 9 18408329878131531393 437795 51 18129947896823642672 437815 12 18342461413286070370 44880168 125 18187370948151188379 484985 159 18338242566370489137 508706 21 17894627102463569347 563151 74 17273124924419797776 58902169 19 16443919245551432510 6371380 46 18267860589383463341 7918774 8 18201730509178742046 8863177 126 18411135861516146423 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 636.19 18.51 4.36 2.53 3.8 1.81 -0.53 21.38 1.04 -0.16 -2.13 0.99 -1.57 4.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1350.105 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.3 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 44 62 2 61 45 55 42 29 24 47 56 7 14 34 72 69 22 58 26 18 20 67 15 13 48 9 64 30 46 35 40 65 77 68 75 74 66 3 63 49 70 21 4 73 32 33 11 19 57 54 23 78 12 79 31 71 51 50 39 52 36 5 16 76 38 6 41 10 60 43 17 25 53 59 28 37 8 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.18 10 0.27 11 0.27 12 0.28 13 0.28 14 0.27 18 0.28 19 0.08 2 -0.19 20 -0.15 21 -0.15 23 0.31 24 -0.15 25 0.41 26 0.7 27 0.1 28 0.19 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 0.18 33 0.28 4 -0.36 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 58 0.15 6 -0.81 7 -0.62 8 -0.6 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 6 cation 1 8 donor 3 7 9 26 cation 3 8 9 25 cation 6 19 20 21 22 23 24 rings 6 27 28 29 30 31 32 rings 6 3 6 10 11 12 13 rings 6 7 9 22 23 25 26 rings 33 2 0 2 0 0 0 0 1 3