REMARK Name = BDB036064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.567 -1.255 0.424 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -1.047 -0.276 -0.464 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.430 -0.126 -1.701 0.00 0.00 +0.029 A ATOM 4 C LIG 1 0.650 -0.944 -2.054 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.161 -1.925 -1.189 0.00 0.00 +0.033 A ATOM 6 C LIG 1 0.523 -2.061 0.056 0.00 0.00 +0.070 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.241 -2.729 -1.590 0.00 0.00 -0.329 N ATOM 8 C LIG 1 3.364 -1.995 -2.222 0.00 0.00 +0.121 C ATOM 9 C LIG 1 4.674 -2.802 -2.299 0.00 0.00 +0.082 C ATOM 10 C LIG 1 4.385 -4.266 -2.620 0.00 0.00 +0.019 C ATOM 11 C LIG 1 3.384 -4.911 -1.659 0.00 0.00 +0.020 C ATOM 12 C LIG 1 2.583 -3.920 -0.813 0.00 0.00 +0.105 C BRANCH 9 13 ATOM 13 C LIG 1 5.484 -2.672 -1.068 0.00 0.00 -0.092 C ATOM 14 C LIG 1 6.146 -2.563 -0.072 0.00 0.00 -0.066 C BRANCH 14 15 ATOM 15 C LIG 1 6.940 -2.429 1.108 0.00 0.00 +0.030 A ATOM 16 C LIG 1 8.077 -1.641 1.124 0.00 0.00 -0.003 A ATOM 17 C LIG 1 8.683 -0.808 0.045 0.00 0.00 +0.146 C ATOM 18 N LIG 1 9.899 -0.304 0.674 0.00 0.00 -0.282 N ATOM 19 C LIG 1 9.970 -0.645 2.016 0.00 0.00 +0.248 C ATOM 20 O LIG 1 10.801 -0.299 2.834 0.00 0.00 -0.270 OA ATOM 21 C LIG 1 8.833 -1.531 2.290 0.00 0.00 +0.043 A ATOM 22 C LIG 1 8.501 -2.178 3.466 0.00 0.00 +0.013 A ATOM 23 C LIG 1 7.355 -2.975 3.457 0.00 0.00 +0.002 A ATOM 24 C LIG 1 6.582 -3.101 2.286 0.00 0.00 +0.017 A BRANCH 18 25 ATOM 25 C LIG 1 10.721 0.754 0.100 0.00 0.00 +0.163 C ATOM 26 C LIG 1 9.998 2.112 0.090 0.00 0.00 +0.240 C ATOM 27 O LIG 1 8.955 2.349 0.695 0.00 0.00 -0.273 OA ATOM 28 N LIG 1 10.598 3.091 -0.668 0.00 0.00 -0.255 N ATOM 29 H LIG 1 10.107 3.975 -0.684 0.00 0.00 +0.158 HD ATOM 30 C LIG 1 11.433 2.881 -1.736 0.00 0.00 +0.219 C ATOM 31 O LIG 1 11.626 3.760 -2.571 0.00 0.00 -0.275 OA ATOM 32 C LIG 1 12.107 1.532 -1.813 0.00 0.00 +0.098 C ATOM 33 C LIG 1 11.184 0.429 -1.317 0.00 0.00 +0.041 C ENDBRANCH 18 25 ENDBRANCH 14 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 2 34 ATOM 34 N LIG 1 -2.145 0.500 -0.047 0.00 0.00 -0.281 N ATOM 35 H LIG 1 -2.555 0.239 0.851 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -2.802 1.512 -0.714 0.00 0.00 +0.235 C ATOM 37 O LIG 1 -2.510 1.966 -1.816 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.954 2.120 0.121 0.00 0.00 +0.149 C ATOM 39 C LIG 1 -5.187 2.413 -0.764 0.00 0.00 +0.061 C ATOM 40 C LIG 1 -6.380 1.950 0.112 0.00 0.00 +0.037 C ATOM 41 C LIG 1 -7.648 1.592 -0.618 0.00 0.00 -0.017 A ATOM 42 C LIG 1 -8.742 2.102 0.088 0.00 0.00 +0.032 A ATOM 43 C LIG 1 -10.039 1.853 -0.323 0.00 0.00 +0.043 A ATOM 44 C LIG 1 -10.228 1.119 -1.493 0.00 0.00 +0.043 A ATOM 45 C LIG 1 -9.136 0.622 -2.219 0.00 0.00 +0.020 A ATOM 46 CL LIG 1 -11.828 0.801 -2.047 0.00 0.00 -0.083 Cl ATOM 47 N LIG 1 -8.375 2.749 1.294 0.00 0.00 -0.343 N ATOM 48 H LIG 1 -8.953 3.570 1.462 0.00 0.00 +0.146 HD ATOM 49 C LIG 1 -7.832 0.849 -1.775 0.00 0.00 +0.007 A ATOM 50 C LIG 1 -6.941 3.028 1.088 0.00 0.00 +0.115 C ATOM 51 C LIG 1 -5.748 0.719 0.824 0.00 0.00 +0.068 C ATOM 52 N LIG 1 -4.389 1.177 1.197 0.00 0.00 -0.301 NA ATOM 53 H LIG 1 -4.437 1.685 2.083 0.00 0.00 +0.123 HD BRANCH 39 54 ATOM 54 C LIG 1 -5.261 3.799 -1.385 0.00 0.00 -0.005 A ATOM 55 C LIG 1 -5.778 3.939 -2.686 0.00 0.00 +0.145 A ATOM 56 F LIG 1 -6.181 2.845 -3.351 0.00 0.00 -0.204 F ATOM 57 C LIG 1 -5.872 5.187 -3.304 0.00 0.00 +0.076 A ATOM 58 CL LIG 1 -6.515 5.334 -4.894 0.00 0.00 -0.081 Cl ATOM 59 C LIG 1 -5.446 6.329 -2.632 0.00 0.00 +0.023 A ATOM 60 C LIG 1 -4.926 6.217 -1.344 0.00 0.00 +0.002 A ATOM 61 C LIG 1 -4.833 4.965 -0.726 0.00 0.00 +0.007 A ENDBRANCH 39 54 BRANCH 51 62 ATOM 62 C LIG 1 -6.520 0.151 2.037 0.00 0.00 +0.025 C BRANCH 62 63 ATOM 63 C LIG 1 -6.109 -1.259 2.559 0.00 0.00 -0.036 C ATOM 64 C LIG 1 -6.990 -1.581 3.785 0.00 0.00 +0.010 C ATOM 65 C LIG 1 -4.640 -1.327 2.996 0.00 0.00 +0.010 C ATOM 66 C LIG 1 -6.367 -2.335 1.488 0.00 0.00 +0.010 C ENDBRANCH 62 63 ENDBRANCH 51 62 ENDBRANCH 36 38 ENDBRANCH 2 34 BRANCH 1 68 ATOM 67 C LIG 1 -0.827 -2.356 2.530 0.00 0.00 +0.277 C ATOM 68 O LIG 1 -1.226 -1.331 1.631 0.00 0.00 -0.493 OA ENDBRANCH 1 68 TORSDOF 10