59215785 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 9 9 9 9 9 9 9 8 8 7 7 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 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 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 27 28 28 28 28 30 30 31 31 31 32 32 33 33 34 34 34 35 35 35 36 36 37 37 38 38 39 39 39 40 40 42 42 43 43 44 41 45 45 45 46 46 46 21 62 29 14 17 18 16 19 22 22 26 25 29 31 15 16 47 20 48 49 50 51 19 52 53 20 54 55 21 56 57 58 59 60 23 24 61 25 27 26 63 30 33 29 32 34 35 36 39 64 65 66 37 38 40 67 68 69 70 71 72 73 41 76 42 74 43 75 77 78 79 41 80 44 46 44 45 81 1 1 1 1 1 1 1 1 1 2 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 14 10 15 16 47 1 1 19 11 17 21 56 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 2.2678 5.8976 5.8377 7.4005 3.6268 5.7141 4.1516 -4.3337 0.4448 -7.7199 -4.9391 -3.2013 0.4299 -7.2766 -7.3111 -5.9416 -6.6435 -8.8137 -5.3797 -8.4387 -5.597 -3.5796 -2.7 -1.3447 -0.9167 -1.876 -0.4045 2.5768 1.0779 0.1768 1.208 3.5233 -0.0833 2.7038 2.9803 1.0793 3.5713 4.3361 -0.1432 0.819 1.4004 4.4316 5.1967 5.2444 6.0655 4.4818 -8.039 -6.3674 -7.5014 -6.0957 -5.5802 -7.0045 -6.3665 -9.0105 -9.737 -4.626 -8.0932 -9.298 -6.1265 -6.1635 -3.0446 -4.4934 -1.6115 1.749 0.5111 1.8787 -0.5382 1.9096 2.6714 3.6579 2.4198 4.0471 2.7793 2.9248 4.3261 1.5408 0.3923 0.1521 -1.2121 1.067 5.9147 -4.2425 1.3639 -0.8079 0.2735 -1.3743 -1.7606 -2.8404 0.3153 2.627 -0.3396 0.4063 2.0107 1.6226 0.6888 -0.0112 1.3648 -1.2831 -1.0295 -0.5776 -1.0291 0.0957 0.714 -0.3444 -0.0533 1.2686 2.2547 -1.1442 2.7537 2.3289 -1.7705 1.2706 1.5594 -1.5646 3.8812 3.4027 -2.8174 0.5553 1.4782 -1.3474 -2.6115 -3.2379 -0.5305 0.3926 -0.6117 0.3052 -1.6047 1.481 -0.5248 0.6944 2.1323 1.8813 -1.977 -1.8988 -2.0375 -0.4541 -1.3627 -2.0173 -0.7525 1.05 -0.5636 -1.3719 0.7282 3.3073 2.1121 0.9874 0.4391 -1.102 4.6249 3.6003 4.4108 4.3305 3.6587 2.7587 0.6022 2.2481 -3.3177 -1.9546 -0.3076 -1.4631 -2.9413 -1.4585 1.096 2.9702 2.8838 1.8388 -3.2531 -2.7826 -1.7356 -2.9702 -1.6765 -0.1635 -0.0078 0.0431 0.4199 0.7938 2.1519 0.468 -0.5005 0.5403 -1.0122 2.0199 -2.3715 0.1005 0.2613 0.3705 0.3162 0.1527 0.5395 -0.5585 -0.6537 -0.5631 1.6471 -0.3781 1.8302 0.4943 -1.9135 -0.3747 -1.3451 0.7527 -1.9609 2.0185 0.9159 -1.1812 0.9165 -0.0504 2.1257 -2.2147 0.8127 2.3711 2.9674 -0.3003 1.3667 -1.27 0.366 0.1583 0.3984 -1.1476 2.3427 2.6398 -2.301 -3.0378 0.3328 -3.8359 0.1127 2.0484 2.4416 1.4309 2.703 0.3507 1.5425 0.3698 -2.0856 -1.9337 -2.7771 -2.2168 1.5153 -1.2216 -2.6994 -2.1308 -2.1678 3.023 0.0777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03878FA900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 168.8926 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.009 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18263101963266800753 10675989 125 18199753702978362792 11135926 11 18410563003891013095 11607047 141 16486434083052664727 11828532 37 18261969491664544658 11991303 11 16081376310304773843 12128747 34 11963389674118044431 12156800 1 12150698004476620374 1361 2 18272940401305950326 13692114 37 18261955253726808555 13782708 43 17386008412242851681 13811026 1 18343581815623912797 14028597 1 17846503617008510497 15001296 14 18342453785798491487 15183329 4 18261112989048661549 15264996 154 17532935991959716274 15297060 5 17632568374947976779 15328829 1 18060146410345557953 15721738 202 17346325838583394499 19315958 150 18342449392590695752 21781051 124 17676784148806303275 21792938 703 17916857045539038111 21792965 106 11095894739689458675 21814621 53 17274264924767992201 22149856 69 18059312989206242313 24771293 8 18130778006058084728 27425 322 16300089023917839372 3178227 256 18334573568371083385 4093350 32 17418380168509520063 437795 51 18261686934593218227 44426699 60 16588031237918080586 504579 68 12252177481385374049 5109719 28 18409738386716846657 513532 50 18271526391262446070 57527358 35 16629414545338217376 57527452 28 17749101163854668106 6081469 158 9727364528028756400 6669772 16 18335423533692690204 86090 222 18259993673078504083 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 864.08 20.45 3.67 2.67 33.7 0.16 -0.64 2.61 6.01 -4.53 -0.17 -2.81 0.81 1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1880.059 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 474.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 18 23 30 8 14 19 7 22 33 31 34 29 15 17 21 27 2 35 26 16 20 12 9 24 25 3 10 6 13 28 5 32 11 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 16 0.37 17 0.27 18 0.27 19 0.37 2 -0.34 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 15 18 20 rings 6 10 11 14 16 17 19 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings 46 2 2 0 0 0 0 0 1 1