72695663 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 8 8 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 16 17 18 19 19 20 20 21 21 23 23 24 24 25 25 26 27 27 27 28 28 28 14 21 28 18 22 9 10 13 11 12 39 14 15 16 17 27 44 11 29 30 12 31 32 33 34 35 36 14 37 38 17 18 21 40 41 22 19 20 23 22 24 42 43 25 45 26 46 26 47 48 49 50 51 52 53 54 2 1 1 2 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 1 1 1 1 2 1 2 1 1 1 1 1 1 2 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 -2.629 -1.6546 0.387 3.558 -3.016 -4.7928 -0.3383 1.3595 -3.3467 -3.0762 -4.7206 -4.4519 -1.7001 -1.6192 0.8044 -0.1879 1.5876 1.1156 2.333 3.157 -0.3677 2.8256 2.6607 4.3127 3.8126 4.6374 1.2189 -1.869 -3.3724 -2.5845 -2.3011 -2.899 -4.9167 -5.5068 -5.2215 -4.4506 -1.5641 -0.9072 -5.7363 0.7935 -0.9456 0.4136 -0.2949 0.7462 2.0329 4.9729 4.0661 5.534 2.1872 0.5841 0.752 -2.8702 -1.1383 -1.8101 1.5511 3.2034 0.8673 -0.909 -1.0379 -2.6971 1.4321 0.4807 -2.4073 -0.9121 -2.8188 -1.3323 -0.6468 0.8729 0.7156 2.8892 0.2782 0.4582 -0.3081 -0.7695 3.5294 -0.4995 -0.572 -1.4975 -1.2969 -1.7591 -0.5915 3.7774 -2.4699 -3.1157 -1.526 0.1272 -3.8605 -2.2107 -0.6333 -1.2817 -0.9879 -1.1011 -2.9211 3.1464 3.2828 3.2189 4.6181 1.2704 -0.2221 -1.8692 -1.5011 -2.3236 -0.8754 -0.2684 -1.4738 3.4976 3.394 4.8687 1.2164 -0.9868 -1.7425 2.1723 0.4309 -1.1472 0.8216 2.9205 0.8456 -1.0311 0.3107 -1.5548 0.9322 1.0055 0.586 0.8863 1.5865 -0.845 -1.1575 -0.134 -0.478 1.2769 -2.4933 -0.4448 -2.7991 -1.7763 3.8678 -2.2689 1.9403 0.4937 -1.5099 -1.3324 0.5872 0.7759 -1.203 -2.6491 1.9669 0.3327 -1.4616 1.3025 1.5742 -1.1775 -0.367 3.1106 -3.3085 0.3343 -3.8353 -2.0152 4.2899 4.6994 3.4171 -2.6074 -2.9875 -2.2159 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04553F6F00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.0003 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18060421291878316000 11582403 64 15969258928514799880 12160290 23 18191029989119203321 12293681 25 17844224264504704645 12363563 72 18342178907554274707 12553582 1 18334586749778695603 12633257 1 15482407412213706939 12788726 201 17968656000248078429 14114206 34 17822306681647978705 14863182 85 17197973386207559947 16752209 62 18042403517476663377 1813 80 18340209695329782783 20600515 1 18340197613576126387 22620623 9 18265902366935478524 23419403 2 17417794137354221329 23598288 3 17679026993370706249 26353 1 18261681466635575317 3380486 145 17130114633787003036 376196 1 12613030660106219638 484985 159 16839697157436274134 7288768 16 13825302823085947666 8988823 20 15697714934959230091 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 532.83 8.5 3.69 3.16 2.43 3.48 -1.51 -9.8 4.1 4.47 1.77 -2.51 -0.15 1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1128.592 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 297 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 12 34 43 44 30 48 10 69 24 50 6 49 36 31 14 64 60 45 38 27 57 25 13 51 54 26 74 7 18 8 17 9 53 70 40 47 22 11 71 56 73 3 55 15 20 58 68 33 75 28 66 42 41 19 5 23 61 62 72 52 35 39 67 29 59 63 65 4 32 37 16 46 21 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.33 14 0.57 15 0.12 16 0.3 17 0.11 18 0.47 19 0.09 2 -0.56 20 0.09 21 0.28 22 0.47 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.28 3 -0.57 39 0.36 4 -0.57 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.81 6 -0.9 7 -0.47 8 -0.87 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 cation 1 8 donor 6 15 17 18 19 20 22 rings 6 19 20 23 24 25 26 rings 6 5 6 9 10 11 12 rings 28 0 0 0 0 0 0 0 1 3