70461057 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 7 7 7 7 7 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 2 2 2 3 3 4 4 5 6 6 6 7 8 9 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 8 15 27 10 16 28 9 14 7 16 23 7 8 9 10 11 12 13 14 24 13 25 26 17 18 19 29 30 31 32 20 23 21 33 22 34 22 35 36 1 1 1 1 1 1 2 1 1 2 3 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 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 0.8745 -3.0659 -2.4064 -0.9696 2.795 -1.5617 -1.8246 -0.2469 -2.6301 -3.1439 -0.0243 -3.9291 -4.2223 -1.1263 2.2106 -1.7466 -0.927 3.2508 2.4858 4.5662 3.8013 4.8415 2.999 0.9676 -4.7616 -5.244 0.6752 -3.8451 -1.421 -0.4435 -1.8839 -0.3048 1.6969 5.389 4.0154 5.8655 -0.1633 -2.8997 2.4633 -2.2169 -2.4767 0.2324 -1.1407 0.6939 1.1552 -1.547 2.0428 0.6822 -0.6689 2.8761 0.0391 -3.2527 4.3352 -0.6926 0.9922 -0.4713 1.2136 0.4818 -1.678 2.4489 1.3837 -1.0072 -1.1094 -3.5246 -4.2741 4.4965 4.8674 4.7715 1.5589 -1.0331 1.9509 0.6531 0.1682 -0.5652 0.3318 -0.2967 2.1746 0.0445 -0.1925 0.2182 0.1082 -0.3578 0.4482 -0.066 -0.3017 0.4953 -0.2234 -0.5194 0.7395 0.3494 -1.204 -0.0582 -1.6118 -1.0388 1.3576 0.6167 -0.0191 -0.4333 0.4776 -0.7234 -0.6552 1.7083 0.7472 -0.0485 -1.6907 0.3777 -2.38 -1.3575 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433268100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.2592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.879 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18128515121671962618 10369192 42 16555349488034393384 10616163 171 18411985771209673406 10759866 29 18187367618881588326 1100329 8 18341620369075487993 114674 6 16965476245146134219 11578080 2 17825633833751474052 12173636 292 18197214737371909460 12236239 1 18186803578143402990 12553582 1 18341329006577679047 12788726 201 18412266094986994529 13009979 54 18262223418741897378 13140716 1 18199190757899248027 138480 1 16034371766925548669 14081887 123 18269818918027952088 14790565 3 18198075694259255625 14863182 85 16247719517299484551 15415430 112 18339929310821143230 16752209 62 18341890745080920763 17492 89 18263083219111973970 17818456 19 18122898738181718378 19319366 153 18041840739375039034 20510252 161 18129665175414827553 20511986 3 18114728387640534340 20642791 105 17976522932703908097 20715895 44 17756694244626729477 23366157 5 17902785607095073477 23402539 116 18273210885550748301 23557571 272 18060706074417349712 23558518 356 17688874129910509497 23559900 14 18202005378885901060 23598291 2 18042969757781046594 238078 22 18269847552084492004 335352 9 18341895243030174455 34934 24 18340766069419196588 352729 6 18123748652111949729 474 4 17531538671688703180 603831 33 18334297578309922982 67856867 119 18263081179862156500 70251023 43 17693659629205604751 7097593 13 17973714784506965210 9709674 26 18129672906693401870 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.42 8.36 3.99 1.18 5.42 1.68 0.24 -2.18 -1.71 -3.04 0.96 1.44 -0.33 -2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1012.578 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 15 16 3 10 9 8 7 5 6 4 13 14 2 11 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.6 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.17 15 0.1 16 0.04 17 0.14 18 0.07 19 -0.15 2 0.03 20 -0.15 21 -0.15 22 -0.15 23 0.48 24 0.15 25 0.15 26 0.15 27 0.4 28 0.27 29 0.15 3 -0.62 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.56 7 0.23 8 0.1 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 cation 1 1 donor 1 2 donor 1 3 acceptor 1 5 acceptor 3 2 4 16 cation 5 2 4 7 10 16 rings 6 15 18 19 20 21 22 rings 6 3 6 8 9 11 14 rings 6 6 7 9 10 12 13 rings 23 0 0 0 0 0 0 0 1 40