71552054 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 8 8 7 7 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 12 15 5 6 8 14 22 7 10 9 12 9 15 11 14 27 13 28 13 29 16 30 17 18 19 20 21 31 32 33 34 23 35 24 36 25 37 25 38 26 39 26 40 41 42 2 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 0.9544 -5.2478 -1.1727 1.8588 -2.5383 -0.7672 -2.9744 -0.4144 -1.8571 -3.1802 -1.0416 0.5661 -2.4631 1.0235 -4.323 1.5804 1.4468 -4.6967 2.8613 1.2397 2.8155 3.1821 3.8015 2.1796 3.7064 3.4605 -1.8383 -4.2388 -0.527 -2.9329 0.7456 -4.1279 -4.4865 -5.764 3.1545 0.2534 3.1873 3.8343 4.7991 1.9149 4.7774 4.1925 -0.5323 -0.5427 0.604 1.3955 0.4908 -0.5539 -0.7261 1.735 -1.3837 1.5746 2.7519 -0.8479 2.6568 1.8535 -1.2122 -1.5437 2.4089 -2.5891 -1.798 -1.9328 2.4998 1.5006 -2.4415 -2.5761 2.0392 -2.8305 -2.3605 1.5418 3.6561 3.4931 2.7649 -3.3652 -2.615 -2.7719 -1.5044 -1.7492 2.9276 1.1256 -2.6387 -2.8784 2.0986 -3.3309 -2.258 0.3422 -0.0409 0.9938 0.2187 -0.6751 -0.2597 0.3216 -0.8227 0.8815 0.9496 -1.1119 1.2328 0.0345 -0.184 -0.2439 -1.1622 -0.7491 -0.7344 1.0514 -1.3892 0.7379 0.0706 1.8564 -0.426 1.366 -1.2876 1.1097 1.2578 1.7392 -1.91 -0.2305 -1.8215 -0.5949 -1.7386 1.4668 -2.3154 1.5196 -0.3106 2.8655 -0.5821 1.9931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0443CC3600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.939 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18117554248181833943 1100329 8 18197220243894172145 11578080 2 17822843174376348564 11963148 33 17976813508890963731 12035758 1 17469882182271398320 12553582 1 17974287621248215874 12592029 89 18264209282190007312 12633257 1 18055356833961940881 12788726 201 18131362899452699513 13004483 165 17248638461214158864 13009979 54 18200033928340253098 13140716 1 18271532979388538649 133893 2 18261122858788425860 13583140 156 17679039105674392185 14178342 30 17984424031966831951 14787075 74 18120090847351198535 14790565 3 17909555300256141569 16945 1 18056764462079811245 17492 89 18341897363868955239 19591789 44 17548417463364819903 20600515 1 17768535984751803420 20691752 17 17968391082048475388 20905425 154 18273220806534948132 21033648 29 16771805664152614802 21421861 104 18411149017333173219 23184049 29 18341049614675567409 23366157 5 18260276239177536892 23419403 2 17906973418866637116 23558518 356 18410582751628394329 23559900 14 17987526900824479679 25147074 1 18343869892572252593 25222932 49 17981327012934231527 312423 11 18340776974531136635 34934 24 18058451074799840021 350125 39 18341901757409073589 392239 28 18335144236307175226 4409770 3 16964095241645776716 463206 1 18196365051238617571 474 4 18188212133916193916 5104073 3 18342751715238057523 59755656 215 18270970149409215924 70251023 43 18340498789304787003 7097593 13 17977382741916659538 7471813 234 18340473513458946223 90316 7 17614279970773226808 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 513.37 7.82 4.05 1.48 6.17 0.31 0.07 -3.82 -0.38 -2.16 -0.76 -0.73 -0.15 -2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1148.693 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 270.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 7 6 9 4 8 5 10 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.57 10 -0.11 11 -0.15 12 0.57 13 -0.15 14 0.34 15 0.6 16 0.09 17 -0.15 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 0.33 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 -0.2 6 -0.24 7 -0.09 8 -0.06 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 5 3 5 6 7 9 rings 6 16 19 20 23 24 26 rings 6 3 5 8 10 11 13 rings 6 4 14 17 21 22 25 rings 26 0 0 0 0 0 0 0 1 2