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1.2911 -0.4962 -1.2747 -1.1217 -0.2501 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D498500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.9096 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.884 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261949743678873504 10165383 225 8790884087010933197 10835480 77 18335414652391970637 11045977 3 18114184150616788424 11101153 10 18202002140175566297 11135609 201 17988353897542358568 11315181 36 18041006128671505265 11719270 70 18334012783313534258 12098696 120 18265618861727309132 12236239 1 17275105007327360295 12516196 113 18334575746167460845 12596602 18 17967531298531545280 13947920 75 16271919429104058599 14068700 675 15285359539268300575 1454969 45 18273493485666355133 14840074 17 17775564252319041381 14848160 23 18186805785761939395 14849402 71 15338539648671596306 14856354 85 14979953701281236125 15131766 46 17098070605100622788 15183329 4 10953456336281912323 15301273 46 17966969426878353654 15419008 91 17749936860504757213 19377110 9 16487257638599698111 19489759 90 17676489432856667021 20511986 3 17168130231538409499 21315759 40 16702300135681862462 21623969 137 18412829079279204446 21756936 100 13182735910432431325 23559900 14 18114461262418987761 23569943 247 16913709700771661854 23572383 38 18114189622727409739 3004659 81 15864076485395246534 335352 9 18343022178213968022 397830 11 18114465681486200056 4073 2 17748831833995787979 4325135 7 17632856413003188613 5104073 3 18267313031716319792 5283173 99 18040993991568966653 57527295 17 18195505041095593085 59755656 520 14692563304198676245 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 584.83 21.9 2.31 1.39 8.18 0.9 0.22 0.42 0.16 2.23 0.38 -2.28 -0.26 2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1292.314 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.3 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 36 64 46 62 73 72 20 45 58 40 44 14 41 39 25 60 38 87 68 16 94 23 27 97 15 100 89 74 26 70 96 7 85 90 19 66 75 22 24 59 17 9 42 67 28 79 30 99 55 34 21 81 33 61 50 18 8 80 12 35 76 71 86 83 5 29 93 91 2 82 31 77 57 98 54 65 69 52 56 4 11 84 13 53 43 37 10 92 88 3 32 63 49 95 6 78 51 47 48 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.57 12 -0.15 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.31 22 0.41 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.28 3 -0.36 30 0.28 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.62 6 -0.9 7 0.44 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 6 18 21 25 26 27 28 rings 6 5 14 18 20 21 22 rings 6 8 9 10 12 16 17 rings 6 9 10 15 19 23 24 rings 30 1 0 1 0 0 0 0 1 7