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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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 1 21 22 44 1 1 21 2 20 29 45 1 1 22 6 20 23 46 1 1 23 17 27 22 47 2 1 24 1 25 3 48 2 1 25 18 24 26 49 1 1 26 7 28 25 50 2 1 27 2 23 8 51 2 1 28 9 26 30 52 1 1 30 3 28 36 55 1 1 31 19 32 33 56 1 1 32 4 31 5 57 2 1 33 10 34 31 58 2 1 34 11 33 35 59 1 1 35 5 34 37 60 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 77 78 79 80 81 82 83 84 -1.9109 -0.7844 -0.4637 1.8339 3.7463 -3.9585 -1.9344 -1.5851 -0.4022 6.0815 7.0725 1.2463 4.5692 -5.0906 -3.1938 1.9896 -4.2574 -3.5192 3.1832 -1.598 -0.423 -2.8374 -3.1382 -1.796 -2.1372 -1.8694 -1.8899 -0.4881 0.8154 -0.2761 3.8726 3.0293 5.2488 5.912 4.9448 1.1329 5.5275 -5.1386 -3.9241 2.2998 -6.2252 -5.4086 1.7445 -1.3396 -0.148 -2.6687 -3.4202 -2.5008 -1.5154 -2.6469 -2.0872 0.2873 0.5934 1.1604 -0.9885 4.006 2.7739 5.1738 6.2444 4.6826 -4.3654 -4.2253 1.8809 1.3442 -4.7295 3.3182 5.7406 6.4427 -1.2479 -1.1088 -1.0571 6.1679 6.7838 2.1546 -5.7848 -6.8346 -6.8617 -5.677 -5.6971 -5.9469 4.9588 1.3084 0.9652 2.544 -0.6371 2.0302 -2.3933 1.2674 0.038 -0.1076 -4.651 3.5088 -5.9218 2.4534 -0.1282 -3.3127 -2.3249 3.3802 -0.37 4.0424 2.726 -2.4094 2.4454 0.0069 0.9739 0.7722 1.9443 -2.0551 -2.6731 -4.1813 2.8191 -4.5088 0.2952 -3.8 1.8342 0.7011 1.3265 0.4815 -0.585 -4.0067 -1.3728 3.3778 -1.2759 3.4993 4.0968 -1.2639 3.9583 -0.7274 1.4319 1.1364 1.5323 -2.4058 -2.1962 -4.7185 3.5761 -4.2138 -0.1253 -0.4967 -4.1616 2.6132 -0.0224 0.752 1.1308 -1.2992 2.8415 -3.0642 -3.5942 -5.0663 0.4166 2.0416 -0.7129 -1.8981 -4.1918 4.3201 -6.1871 2.976 -0.74 -3.4444 4.7761 4.6792 3.3687 -2.0872 -0.3172 -1.3698 -2.812 3.112 4.7069 4.4008 0.1454 0.2859 0.6392 0.4614 0.9654 1.9024 -2.456 1.9478 -0.3718 -1.3911 -0.5791 2.5793 2.0933 -0.6789 -2.5199 -0.5857 1.3941 -1.4463 -1.7866 1.3828 1.1877 1.861 0.9197 0.2574 -1.1029 -1.1078 0.7364 -0.5363 0.6133 0.8039 -0.6691 -0.0745 -1.1101 -0.0201 0.5 1.3502 1.669 0.5485 -2.1271 -1.6426 1.3022 -2.3759 -2.9643 2.1576 2.1466 2.8822 -0.0586 1.0242 -1.8731 -0.5507 -0.0312 -1.2536 -0.3742 1.2863 1.5578 0.0942 -0.862 -2.0416 0.7988 -0.2924 2.3979 -1.1215 0.6646 1.5223 2.179 -2.7093 2.5166 1.38 -2.9692 1.7026 0.2963 -0.5757 -1.2776 2.9005 2.0376 0.6056 1.8126 -3.0436 -2.8407 -1.4296 2.8393 -3.5027 -2.7968 -3.5648 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367F1600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.0986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 152.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10940486 97 18336840787734857876 11445158 3 17750819794533209589 11513181 2 18059013852976610694 11578080 2 15575834985384077843 12788726 201 18269839877020190594 16628084 112 18192161614417820355 21133410 221 15741298072715225826 21703447 108 17770493446172912976 22440779 20 16810393343053307739 4017518 198 18199760133224504022 508706 21 17916043393964867686 6036956 94 18048885379294039196 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 776.07 12.95 7.7 2.51 10.06 5.31 0.9 -9.91 0.94 -5.25 1.71 -1.16 0.04 -6.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1591.286 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 436.8 Conformer RMSD 7 2012.11.26 1.4 Diverse Conformer ID List 6 2012.11.26 1 5 3 13 10 15 9 6 12 4 14 11 16 2 7 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.57 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 -0.73 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.3 24 0.56 25 0.3 26 0.28 27 0.56 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.3 32 0.56 33 0.28 34 0.28 35 0.28 36 0.28 37 0.28 38 0.57 39 0.57 4 -0.56 40 0.57 41 0.06 42 0.06 43 0.06 5 -0.56 6 -0.68 61 0.37 62 0.37 65 0.4 66 0.37 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 73 0.4 74 0.4 8 -0.68 81 0.4 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 16.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 19 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 20 21 22 23 27 rings 6 3 24 25 26 28 30 rings 6 5 31 32 33 34 35 rings 43 15 15 0 0 0 0 0 1 8