11049533 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 8 8 8 8 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 19 19 19 20 20 20 21 21 22 23 23 23 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 8 18 7 23 17 22 58 9 14 20 7 8 10 11 9 12 17 19 13 33 14 34 35 15 18 16 36 37 15 38 39 40 41 21 17 42 43 22 44 45 46 25 47 48 24 49 24 26 50 51 52 27 53 54 55 56 57 28 29 30 59 31 60 32 61 32 62 63 1 1 1 1 2 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 7 8 10 11 1 1 7 2 6 9 12 1 1 8 1 17 6 19 2 1 9 5 7 13 33 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 55 56 57 58 59 60 61 62 63 3.6905 0.5968 5.1589 4.5193 -1.2509 1.6287 1.0066 3.0977 -0.2935 0.6306 1.868 1.9966 0.0066 -0.7667 1.1125 3.3038 3.9596 3.0138 3.274 -2.5943 1.4988 3.4051 -0.028 2.6263 -3.5773 -0.4543 -4.9662 -5.8475 -5.3392 -7.1322 -6.6238 -7.5202 -0.7674 0.5276 1.0011 1.6076 2.2607 0.3204 -0.8907 -0.7656 -1.3992 3.1452 3.992 2.8686 4.3366 2.7942 -2.9382 -2.6116 0.9453 0.6398 -0.9446 2.9034 -3.6024 -3.3051 -1.1521 0.4092 -0.9374 4.6234 -5.5537 -4.648 -7.83 -6.926 -8.5203 -0.7144 2.5345 0.9588 -3.4077 0.5049 0.3504 1.3001 0.603 0.5985 0.159 -0.9825 1.6773 -0.7698 -0.2815 -1.5671 2.2267 1.2197 -1.5605 1.4538 0.0999 -2.8399 -2.8209 3.3839 -3.4678 0.2432 4.6611 -0.1937 0.7356 -1.5176 0.3315 -1.9216 -0.997 1.1902 1.1033 -0.581 2.338 0.7734 -0.5537 -1.3903 -1.3536 -0.1516 3.1561 2.4438 0.9528 1.6249 2.4318 0.7298 -0.936 -3.3493 3.7211 2.9776 -4.4593 1.2821 -0.3662 4.4427 5.1645 5.3484 -4.2842 1.7719 -2.2464 1.0512 -2.9562 -1.3118 1.2766 0.1269 -0.233 0.5409 0.1197 0.5598 -0.4847 0.9986 -1.0128 1.7312 -0.0756 -1.6024 -1.7142 1.2572 -1.0756 -1.0376 -0.1205 0.4318 2.2545 -0.279 -1.4985 0.0401 -0.8173 -0.9289 0.8835 -0.1255 0.4908 -0.0411 0.6676 -0.4045 0.304 -0.2321 -1.8012 2.2816 2.453 -2.378 -2.1673 -2.7446 -1.7959 1.0259 2.1395 -0.4816 -1.8621 3.1397 2.4641 2.1461 -1.1095 -0.6373 -2.2829 -1.6096 -1.2443 -1.2802 1.2383 1.7507 0.69 0.3225 -0.8262 0.1321 -0.1811 1.0814 -0.8224 0.4375 -0.5154 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A89A3D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.2783 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.913 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18201432636708225664 11963148 33 18337667637332240835 12623949 98 17988370251791573062 13533116 47 18273496754437472539 13835254 42 18341332197981707641 14790565 3 17905892826759905500 14863182 85 18410579513122741934 14955137 171 18338802333078248628 15324884 4 17267769976834372254 15420108 30 17761761167563935008 15849732 13 18341896354683230220 15927050 60 17547293766560442132 1601671 61 18338518650287757852 16945 1 17460008860507039172 18681886 176 18197782308815382953 1979834 28 18342170094170217449 20739085 24 18341891900448515150 22149856 69 18200891651444539571 23559900 14 18409444826467042753 23569914 2 9416915715157620019 239999 70 18260830388642975899 25222932 49 16916212416784589871 404807 78 18053667164312250715 4073 2 18041004003100732523 4144715 1 18334864901215376041 4340502 62 17917709140615472090 439807 62 18272648005219539735 5104073 3 18130516249850899099 513532 50 18130238111261924174 57527293 21 17760665663789083522 57527306 92 15769771407878871496 57527573 199 12253620143435584022 59755656 215 18334019401646666908 70251023 43 18264490576999943282 9999458 23 17632291336788131712 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.09 13.44 3.98 1.49 33.14 1.11 -0.21 -5.64 -1.54 -4.01 1.11 -1.18 0.09 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1406.904 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.36 11 -0.14 13 0.14 14 0.27 15 -0.14 16 0.06 17 0.45 18 0.08 2 -0.56 20 0.27 21 -0.15 22 0.08 23 0.28 24 -0.15 25 0.14 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.53 49 0.15 5 -0.81 52 0.15 58 0.45 59 0.15 6 0.14 60 0.15 61 0.15 62 0.15 63 0.15 7 0.28 8 0.34 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 5 1 6 8 11 18 rings 6 11 15 18 21 22 24 rings 6 27 28 29 30 31 32 rings 6 5 6 7 9 10 14 rings 6 6 7 8 12 16 17 rings 6 6 7 9 11 13 15 rings 32 4 4 0 0 0 0 0 1 6