60485615 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 16 9 8 8 8 7 7 7 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 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 16 16 16 17 17 17 19 19 20 21 21 22 22 23 23 24 25 25 27 27 27 18 20 24 14 15 26 27 9 13 15 14 18 39 18 19 10 14 28 11 29 30 12 31 32 13 33 34 35 36 16 17 37 38 40 41 42 20 21 43 22 23 24 44 25 45 26 26 46 47 48 49 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 9 6 10 14 28 3 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 0.4845 4.477 -1.7757 -5.2318 6.7437 -4.3547 -1.4943 0.8253 -3.6895 -4.0987 -4.1136 -4.9288 -4.4043 -2.2115 -4.7973 -4.7385 -5.2821 -0.0883 2.0749 2.0923 3.2739 3.2965 4.4168 4.4622 5.5824 5.6051 7.8744 -3.9269 -3.4849 -5.1206 -3.0871 -4.538 -5.9792 -4.8943 -5.0433 -3.3996 -3.7008 -5.3428 -1.9962 -6.3247 -5.2457 -4.6974 2.9276 2.42 4.4322 6.4323 8.6897 7.6812 8.2154 -3.2155 2.1445 0.6772 2.6578 1.6203 0.5873 -1.5422 -0.7766 -0.6729 -1.8525 -1.5167 -0.2563 0.9084 -0.4164 1.5465 1.1684 2.2942 -1.6817 -1.3263 -2.6374 -0.5696 0.4393 -0.842 1.1758 -0.1054 0.9034 1.2881 -0.9362 -2.7443 -2.1414 -1.3745 -2.3544 -0.4445 -0.0006 1.7817 1.1893 0.9667 0.2708 -2.3731 2.5191 2.0213 3.2119 -3.2879 0.6676 -1.6079 -0.3666 1.9558 1.4733 0.2643 -1.0205 1.8732 0.3029 -0.3288 0.4019 0.2749 -0.4265 -0.2343 -0.0949 0.7896 2.2787 2.5353 1.7065 -0.0423 -0.6435 -2.1029 -2.9482 -0.5064 -0.4446 -0.8721 -0.2271 0.7357 -0.9788 0.9472 -0.7676 0.1954 -0.4026 -1.1296 0.6305 0.507 2.6373 2.8433 2.2806 3.6 1.8759 2.0387 -2.3866 -2.269 -0.7273 -2.6982 -4.0079 -2.8211 -1.0915 1.3372 -1.7501 -1.3888 -0.1052 -1.4646 -0.2146 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039AEFEF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.6141 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261398861871163626 10319926 262 17458348489783936154 10554248 39 17917994941489355438 10763959 59 18334012787893156748 10930396 42 17822018640415534913 12403259 118 17822016440316080294 12403259 415 18410866442665960782 12422481 6 17821445755437802076 12596602 18 16660365909213482752 12769317 202 18060696178648877394 13103583 49 15430037643038065711 13540713 4 18262812748448110887 14528608 73 17988633078098768781 14647877 103 17822011999921406548 14848178 96 17988920098152597714 14950920 106 16081377409267456207 15081414 286 18201732751547432296 15183329 4 15051741867472244320 17780758 139 13479131281317115277 19377110 9 14996580493955884583 21033648 144 18343302552645355431 21033648 29 18041283162725755319 22288116 15 15267340764503667796 23081809 10 16702304521012471638 23559900 14 17824274699835081007 2748736 6 18272080600587986000 2838139 119 17131836486560857504 312425 54 16008742481662812912 3663271 9 16298385782075665176 4371632 12 17272261777964709977 4938544 92 17095519591657021253 497634 4 17561365098035586895 5104073 3 18260836946963143739 6608658 132 16773515478027598225 6679774 75 15081619223668470901 6697151 62 17833262017591666118 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519.67 18.33 2.88 2.06 17.59 0.62 -0.13 -13.53 -1.24 -1.36 1.1 -3.88 -0.7 4.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1091.794 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 85 67 19 115 82 106 111 86 87 125 63 78 97 75 47 84 12 24 83 37 108 88 61 105 95 62 72 60 31 73 14 58 102 16 17 57 40 74 53 103 2 114 6 34 44 92 27 79 117 110 4 32 59 122 68 71 11 8 22 48 5 26 107 33 21 28 98 56 50 23 89 49 9 29 116 118 20 119 25 51 41 112 55 3 80 99 54 38 7 104 123 96 39 65 45 77 10 91 94 70 113 13 64 81 69 42 15 109 93 90 18 35 124 52 76 46 66 120 121 36 100 43 101 126 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 13 0.3 14 0.57 15 0.57 16 0.06 18 0.44 19 0.17 2 -0.19 20 -0.11 21 0.05 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 0.08 27 0.28 3 -0.57 39 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.66 7 -0.49 8 -0.57 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 17 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 8 18 19 20 rings 6 21 22 23 24 25 26 rings 6 6 9 10 11 12 13 rings 27 1 0 1 0 0 0 0 1 5