1000056 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 25 25 25 26 27 29 29 30 30 31 32 32 32 33 33 33 15 17 26 32 27 33 24 28 7 24 49 28 50 9 10 34 35 11 36 37 12 38 39 12 13 14 15 40 16 41 16 42 18 43 44 19 20 21 45 22 46 23 24 23 47 48 26 27 28 29 30 31 51 31 52 53 54 55 56 57 58 59 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 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 -3.9674 4.7088 6.1309 1.3729 3.3748 2.4848 3.6964 -9.283 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1.1817 -1.0784 -0.389 1.4632 -0.7969 0.474 2.2595 -3.2726 0.4327 1.2795 2.0877 2.154 -1.4132 -0.4252 1.412 -2.8387 -2.7625 1.3743 0.8567 1.0102 -0.2337 -0.4883 0.0107 -0.5582 1.1189 2.451 -1.5126 0.6945 2.4961 1.329 3.0685 -3.491 -2.9631 -4.208 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000F427800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.7684 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.441 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17240486901471171985 10369192 42 18409449172916119159 10939801 23 17023192651519575940 10981352 41 7853568011157366378 11475781 23 18272369806801001294 1200032 147 18335136471275206051 12218070 45 14201689701443935177 12522641 68 18342453743171591895 13782708 43 11167932577003600331 14294032 229 18334577988441511407 14340393 91 15554450669639700387 14359421 15 12391514170536787557 14664723 55 18411993450690274241 14931854 50 17703790301931173473 15183329 4 16057161688416525803 15392192 104 12685389452063952850 15530120 55 15911331386481974477 1577012 14 18408598163236924743 15803439 3 17060052662181418223 16126227 98 18408603661200979231 16992779 147 15286219426903326388 1768 4 18409171000806117297 19302320 297 17386011697497597548 19304671 126 17846495954681306776 2026 5 10015864280656902757 21033648 29 18260267468638397786 21585481 104 16630253511085555481 23389318 12 12103559823437569994 23522609 53 16661502855987403126 23559900 14 17631179752883155338 23576562 1 17345738833182851509 23729398 52 18051980216648180483 24771293 8 18186802462127074805 25242607 90 8286192830470279189 32027 91 9799104376581639239 3918712 181 18410289246564877816 406291 66 9943806690280296221 42767 23 13901904522745854409 4403749 210 18113617873261692227 44880568 143 18198904902013866300 474113 269 17274549720746037486 5470011 282 15410611514521772844 59682541 52 15769771372949062906 6712543 237 14851606553745891937 9689198 14 18273497871091624023 9896288 288 17823984630856152523 9961470 85 18055344988659254793 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.82 30.46 3.28 2.08 19.2 3.35 -0.96 -30.93 -5.65 2.31 0.55 -3.38 -1.16 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1390.836 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 47 80 82 96 31 24 43 78 29 83 86 65 45 76 89 64 11 13 30 59 23 46 72 42 14 90 95 52 44 73 102 18 8 38 79 87 67 53 15 81 9 97 71 75 36 69 10 66 19 101 20 32 33 98 99 94 28 91 22 27 2 48 4 63 77 56 41 17 6 93 39 54 62 58 55 37 21 34 40 61 60 103 51 7 1 84 85 49 26 92 88 68 12 70 5 57 50 74 25 100 35 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.42 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.54 25 0.09 26 0.08 27 0.08 28 0.54 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.28 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.57 50 0.37 51 0.15 52 0.15 53 0.15 6 -0.43 7 -0.43 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 8 9 10 11 12 rings 6 11 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 25 26 27 29 30 31 rings 33 0 0 0 0 0 0 0 1 4