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-3.7618 -4.4283 -5.8547 -6.4665 4.6608 4.4034 -2.4088 3.0981 2.0626 -3.0918 3.9128 0.4371 -4.4951 0.8533 1.9372 1.6801 2.9293 1.3775 1.4996 0.0824 2.3629 3.5961 -0.9444 -0.1416 -2.195 -0.2425 -1.3923 -2.419 -1.2961 0.1411 -3.2664 -1.966 -0.5288 -1.5824 0.3935 0.0753 2.2563 2.1898 4.3837 0.0967 -0.7622 0.6476 -1.5656 -3.3626 -1.6052 0.9456 -2.7851 -0.22 -4.7218 -5.2572 -0.5077 -0.0867 -0.9677 -2.3024 -0.7134 0.7284 -0.7101 0.5983 0.665 0.1614 -0.2262 0.055 0.0332 0.4323 -0.4358 -0.8018 -0.5096 1.7391 -0.1448 0.4332 2.104 1.162 1.2435 -0.668 -1.1261 0.9526 -0.959 -0.1486 1.5787 -0.1403 1.6981 -0.5424 -1.1905 1.5506 -1.5268 2.4859 3.122 1.5152 2.1046 -1.3405 1.5928 -1.8203 0.2223 -1.378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C61B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.1268 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18125169238552139670 10928967 22 18115884996136542675 117089 54 18197788703980229478 11719270 70 18191300692508164192 11828422 8 12902410052490664726 12107183 9 18198076781086084737 12147406 95 18409170999866939028 12422481 6 17417530199071761687 12623949 98 18334581295307074471 12925494 130 10590673540762760659 13150687 139 18046929331651388060 13383661 66 16985492442572151382 13533116 47 18341613780584827225 13782708 43 18040713706477674795 13965767 371 11527372737733621226 13989917 61 18267025132123765659 14251740 57 18202004300390693238 14347332 77 18409441514978925769 14848178 5 18342170047231571267 15003188 105 18040991822220111786 15250474 111 18055624273397316175 15467298 65 17912638309839647207 15475509 35 17845365704241521243 15484559 13 17971201571693769748 15510800 12 18269263578229532327 15803439 3 17248125371873986932 17492 89 18340206297562323652 17909252 39 18410578396426314600 19301679 30 18272098201859460563 19319366 153 17984421008020036828 1979834 28 18201712985691263530 20645477 70 18261954153998467105 20775438 99 18263924504458052946 21033650 10 15647318707678220877 21133410 58 18336250337206521671 21279426 13 18187354416811451469 21315763 87 17988912401592809083 22849339 104 17472991601454753900 23559900 14 18336259055351211841 23569914 152 17906419201705063359 23572383 38 18267287760192065911 239999 70 18187361086146693096 25222932 49 17981048827606310527 255183 451 18341342102006727238 2838139 119 8430312420634224033 3004659 81 18113330938072968017 314194 84 18270399529034567617 345986 75 17775575260162173665 34797466 226 16515963800405882581 3534868 343 18263937703531097509 44062 13 18189896405594820117 4461854 278 18201156646062464310 57359948 33 17168413965493734525 57527585 21 8065740748943391330 59755656 215 18041559273072639212 6025842 7 18190460652264640684 613672 6 18194100959217416622 7970288 3 18193839245465116026 9831232 110 18408880738163217319 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 545.55 15.6 5.16 1.43 31.49 0.52 0.1 15.45 -0.92 -7.63 -2.13 -1.3 1.07 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.669 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.8 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 39 44 52 66 55 64 43 91 42 14 81 57 88 51 70 7 54 65 60 22 74 85 35 100 24 38 94 62 99 40 53 97 48 21 93 41 78 86 16 59 36 8 37 56 12 45 50 90 75 58 19 77 18 96 92 5 27 49 47 95 69 87 23 17 89 33 98 46 67 3 63 6 31 80 10 68 73 11 76 34 15 4 30 13 71 72 84 2 83 9 32 20 79 25 28 82 26 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 10 -0.14 11 0.39 13 0.57 15 -0.15 16 0.16 17 -0.15 18 -0.15 19 0.09 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.18 3 -0.57 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.62 6 -0.55 7 -0.8 8 0.14 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 2 8 9 10 11 rings 6 14 17 18 19 21 22 rings 6 20 23 24 26 27 28 rings 6 5 10 11 12 15 16 rings 28 1 0 1 0 0 0 0 1 4