REMARK Name = BDB019511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.395 4.343 0.608 0.00 0.00 -0.218 N ATOM 2 C LIG 1 -0.280 2.986 0.365 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.492 2.411 0.783 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.676 1.027 0.584 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.643 0.255 0.014 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.585 0.817 -0.352 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -2.259 3.463 1.353 0.00 0.00 +0.145 A ATOM 8 C LIG 1 0.757 2.204 -0.188 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -1.581 4.645 1.223 0.00 0.00 +0.158 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.673 -0.022 -0.888 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.002 -1.254 -0.329 0.00 0.00 +0.121 A ATOM 12 N LIG 1 3.011 -2.061 -0.747 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 3.770 -1.664 -1.789 0.00 0.00 +0.121 A ATOM 14 C LIG 1 3.511 -0.443 -2.413 0.00 0.00 +0.044 A ATOM 15 C LIG 1 2.465 0.372 -1.967 0.00 0.00 +0.013 A BRANCH 13 16 ATOM 16 N LIG 1 4.843 -2.462 -2.201 0.00 0.00 -0.313 N ATOM 17 C LIG 1 4.973 -2.662 -3.660 0.00 0.00 +0.121 C ATOM 18 C LIG 1 5.785 -3.939 -4.000 0.00 0.00 +0.100 C ATOM 19 N LIG 1 6.936 -4.149 -3.104 0.00 0.00 -0.313 NA ATOM 20 H LIG 1 7.485 -3.286 -3.125 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 6.449 -4.293 -1.710 0.00 0.00 +0.100 C ATOM 22 C LIG 1 5.060 -3.674 -1.392 0.00 0.00 +0.121 C ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 4 23 ATOM 23 C LIG 1 -2.968 0.377 0.897 0.00 0.00 +0.245 C ATOM 24 N LIG 1 -2.873 -0.783 1.637 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -1.947 -1.183 1.757 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -4.017 0.815 0.443 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.980 -1.716 1.643 0.00 0.00 +0.149 C BRANCH 27 28 ATOM 28 C LIG 1 -3.669 -2.958 2.424 0.00 0.00 +0.075 A ATOM 29 C LIG 1 -2.316 -3.583 2.284 0.00 0.00 +0.257 A ATOM 30 O LIG 1 -1.427 -3.067 1.608 0.00 0.00 -0.267 OA ATOM 31 N LIG 1 -2.096 -4.748 2.974 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -1.170 -5.149 2.869 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -3.046 -5.407 3.720 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.654 -6.715 4.336 0.00 0.00 +0.063 C ATOM 35 C LIG 1 -4.266 -4.861 3.833 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -4.557 -3.577 3.223 0.00 0.00 +0.132 A BRANCH 36 37 ATOM 37 O LIG 1 -5.846 -3.107 3.388 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -6.064 -2.608 4.713 0.00 0.00 +0.277 C ENDBRANCH 36 37 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 39 ATOM 39 S LIG 1 0.678 5.534 0.022 0.00 0.00 +0.061 S ATOM 40 O LIG 1 2.002 5.002 0.287 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 0.245 6.777 0.633 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 0.510 5.742 -1.781 0.00 0.00 +0.112 C ATOM 43 C LIG 1 1.075 7.049 -2.300 0.00 0.00 +0.034 C ATOM 44 C LIG 1 1.827 5.770 -2.533 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 -0.685 5.092 -2.400 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 -2.370 6.801 -1.544 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -2.057 5.620 -2.090 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 BRANCH 7 48 ATOM 48 O LIG 1 -3.460 3.361 1.938 0.00 0.00 -0.505 OA ATOM 49 H LIG 1 -3.804 4.233 2.190 0.00 0.00 +0.292 HD ENDBRANCH 7 48 TORSDOF 11