71546799 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 9 8 8 8 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 26 24 13 16 17 20 16 22 15 42 18 43 19 44 20 45 21 46 23 47 25 14 25 37 14 15 27 20 28 17 29 18 30 23 31 19 32 21 33 34 22 35 24 36 38 39 40 41 26 48 49 50 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 2 15 14 27 2 1 14 12 20 13 28 2 1 15 5 17 13 29 2 1 16 2 18 4 30 2 1 17 3 15 23 31 1 1 18 6 16 19 32 1 1 19 7 21 18 33 2 1 20 3 8 14 34 3 1 21 9 22 19 35 2 1 22 4 21 24 36 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 3.0309 0.1949 -3.4894 2.0284 -1.1205 1.7003 4.5547 -3.4159 4.5649 -3.5095 -3.3868 -2.1037 -0.9183 -2.1916 -1.0662 1.4003 -2.3477 2.3092 3.6822 -3.425 4.2688 3.2558 -2.6121 3.749 -2.7122 -2.4404 -0.783 -2.2958 -0.1956 1.1898 -2.2749 2.4073 3.5951 -4.3312 5.2128 3.0431 -1.611 -3.0623 -1.6892 3.6083 4.799 -2.0047 1.599 5.421 -4.3409 5.0932 -3.6597 -3.0052 -1.3728 -2.7468 -3.4602 0.5412 -1.3394 -0.8709 -1.5063 2.6926 2.3782 0.0109 -0.009 -4.2012 3.1321 2.0686 -0.0748 0.7256 -1.5184 0.3356 -2.1422 1.5431 1.3216 -0.005 -0.0273 -1.1425 -3.5455 -2.5061 3.1582 4.4407 -0.081 0.8156 -2.1187 0.2677 -2.1928 1.7515 1.3682 0.5171 -0.2011 -1.1991 2.2042 -3.5207 -4.1332 -2.6529 -2.6672 -1.2065 2.5272 2.208 -0.0529 -0.7994 -5.0933 5.2578 4.6731 4.3418 -0.6239 0.539 0.1562 0.2341 1.8184 -0.5445 -0.1994 -1.7832 1.2252 -0.5214 1.2926 -0.3329 -0.1043 0.1933 0.3899 -0.1971 -0.1779 0.0435 -0.5902 -0.3564 -0.1727 -0.4539 0.3562 0.0159 0.2666 -0.473 -1.1948 1.2824 0.1097 -1.273 -1.2723 1.1153 -1.683 -0.0285 -0.7017 -1.5291 -1.2112 1.3539 0.3859 1.0908 -0.244 2.0887 -1.4974 -0.6072 -2.0756 1.4275 -0.1647 -0.0158 -0.4258 -1.5182 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0443B7AF00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 64.8851 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 96.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18200869698895822696 10616163 171 18411704317839453606 1100329 8 18050288059693376632 11045515 52 18046060725606193357 11578080 2 17560783442840319696 12173636 292 18337953381415733925 12633257 1 18115300078068641816 12788726 201 18334573572765959321 13140716 1 18265612280633566523 13583140 156 17774426248920006336 138480 1 16392679533969561957 13911987 19 17469333985593357996 14178342 30 18410281524307897610 14251751 93 18191587441467103561 14790565 3 17545611054535283716 14955137 171 17182785368485068539 15442244 35 18337954468084715964 17492 89 18409729599298998930 19591789 44 17257093667008861188 19930381 70 17834113426348727633 20286276 3 18339934744508835942 20775438 99 17765387237117214077 22393880 68 18340498837171205438 23557571 272 18266182914415420623 23558518 356 18334020483814810481 23559900 14 18412257325260017738 335352 9 17905891379592816470 3380486 145 18191881230563230523 350125 39 18266465300310657513 463206 1 17761212511003302711 5104073 3 18337672039582945050 5309563 4 17833838548405178755 532947 4 17404023617805407999 57527585 103 17096667575900610891 7164475 11 18410293644051387910 7399639 24 17984971850650119808 81228 2 18114750437844506553 9709674 26 18412827954314387982 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 464.12 8.86 5.22 0.98 6.68 0.15 0.1 0.03 -0.45 -4.96 -0.29 -0.4 -0.02 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 948.805 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 264.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 2 21 24 44 6 16 39 13 27 46 28 43 19 32 42 12 40 31 11 45 29 30 23 15 34 17 37 38 36 26 8 25 22 18 10 4 35 7 20 1 33 5 14 9 41 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.34 10 -0.68 11 -0.57 12 -0.73 13 0.28 14 0.3 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.28 24 0.34 25 0.57 26 0.06 3 -0.56 37 0.37 4 -0.56 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 19 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 3 13 14 15 17 20 rings 6 4 16 18 19 21 22 rings 26 10 9 1 0 0 0 0 1 2