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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 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 5.5245 3.3755 -4.867 5.1031 5.8159 -0.7376 -3.11 0.151 -5.3323 2.5349 -11.3923 6.6657 7.6623 6.8511 5.5923 7.3308 6.3094 -1.27 -1.7105 -2.1109 -2.5208 0.3843 1.6557 4.2454 -4.4788 2.7322 3.1714 1.8739 4.0201 1.2553 -6.5954 2.8867 -7.3562 -7.078 3.7841 -8.5997 -8.3216 -9.0826 5.9949 -10.3572 6.0606 8.0904 8.4904 6.5936 7.4231 4.7255 5.3921 4.9303 7.9824 7.9669 6.835 5.6829 -0.4556 -1.883 -2.3773 -1.1946 -1.4777 -2.578 -3.2632 -1.8642 1.0421 4.8684 -5.0372 1.103 1.863 2.8876 -6.9916 -6.518 3.4079 3.8079 -9.1812 -8.6824 6.9872 5.6728 6.0595 0.6736 -1.036 0.2713 -2.1649 -1.8707 1.8988 0.428 4.0114 0.3401 4.3269 -2.6878 -1.6763 -2.8216 -3.9665 -3.3192 -0.3093 0.8167 1.7323 1.7795 0.4588 0.4946 2.7101 2.1469 1.141 0.3315 3.0219 0.2845 0.7844 2.4948 4.7507 -0.2924 -1.5352 -0.1258 -1.0806 -2.6652 -0.7475 -1.7024 -1.5357 -3.1891 -2.1715 -1.8119 -3.0828 -2.5747 -4.6989 -4.4829 -3.5906 -3.6391 -1.3779 -0.2449 -0.1787 1.7774 0.8185 1.6779 2.607 2.6506 1.7603 -0.4288 0.3991 0.4212 -0.3787 0.102 3.1591 0.8498 5.8029 -1.8991 -0.7388 0.4859 -1.2683 -3.0781 -3.4552 -0.608 -2.3189 -2.7488 -3.6137 -3.9738 -0.1834 -0.6123 -2.058 -2.5062 2.2409 -0.1748 -0.568 0.2867 0.2139 0.4424 0.7605 1.0572 1.1553 1.7433 2.3041 1.05 0.9988 -1.5358 0.9255 -1.6339 0.7734 0.0321 -0.033 -0.1371 -0.8885 0.1857 -0.352 -0.3007 0.1285 0.4791 0.3278 -1.8564 1.485 -0.7169 -2.3231 1.5975 -0.6043 0.5528 -2.9235 0.6673 0.152 0.1821 1.8313 0.9702 2.5214 1.6898 3.3309 2.1395 0.1695 1.934 0.9522 1.8994 -2.2679 -1.7866 0.9155 1.8931 -1.5152 -2.6215 1.5687 0.8764 -0.4568 0.2865 1.0402 0.6864 -1.7185 -2.6118 2.3063 -1.6253 -3.2654 -1.5634 2.5057 -1.4243 -3.0532 -3.8792 -2.1634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042A2AF000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 132.7831 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.308 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10168742 298 17095528435855371323 10258705 36 18040718117314435363 10533779 1 9222937176524251090 11828532 37 18041286559654938347 13782708 43 18040709234377158388 13811026 1 18341892953274431469 14400156 188 18409448111637002392 15064981 194 11170210730705107749 15145344 10 17967801740275985671 19301679 30 18270965639794151576 19841028 212 18412268359099677091 2026 5 18187641389183349131 20691028 202 9367046879788907922 20771845 140 17418096529222415324 21362857 166 16008740295482573154 21895431 317 18410008867316543547 21987483 16 18409720756646308058 23569943 247 18334571322783747875 4403749 210 10807640238690458581 4461854 278 17988918977509843766 504579 68 12324240560053892483 9962374 69 18270956964402825511 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 764.84 31.08 5.17 2.13 75.27 2.54 0.94 -39.25 -12.22 -8.71 -1.01 -3.31 -2.48 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1631.779 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 419.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 23 13 61 27 14 50 42 5 20 28 52 62 53 33 59 40 10 63 15 37 36 8 35 34 47 58 56 32 39 30 38 43 46 49 21 51 22 6 57 7 54 41 24 9 12 4 11 17 31 48 55 25 16 29 18 26 60 2 19 3 45 44 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.36 10 -0.62 11 -0.56 12 0.27 15 0.27 17 0.28 18 0.37 19 0.37 2 -0.36 20 0.3 21 0.3 22 0.41 24 0.08 25 0.69 26 0.31 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.47 31 0.12 32 0.28 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.07 39 0.28 4 -0.56 40 0.48 48 0.36 5 -0.9 6 -0.84 61 0.15 62 0.15 63 0.37 64 0.15 67 0.15 68 0.15 7 -0.66 71 0.15 72 0.15 8 -0.62 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 9 donor 3 6 8 22 cation 3 8 10 30 cation 5 5 12 13 14 15 rings 6 23 24 26 27 28 29 rings 6 31 33 34 36 37 38 rings 6 6 7 18 19 20 21 rings 6 8 10 22 23 26 30 rings 40 1 0 1 0 0 0 0 1 2