REMARK Name = BDB037982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.352 -1.708 -1.122 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.007 -1.546 -1.674 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.049 -1.028 -0.597 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.582 0.263 0.059 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -2.031 0.061 0.550 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.925 -0.485 -0.564 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.835 -4.050 1.171 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.079 -5.193 0.958 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -3.326 -6.664 1.813 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.083 -5.087 0.022 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.822 -3.958 -0.665 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.588 -2.885 -0.418 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.591 -2.918 0.477 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -4.899 -4.090 2.113 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.622 -4.628 2.929 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -8.704 0.612 0.968 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.314 0.689 2.351 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -10.175 1.539 2.585 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.874 -0.223 3.312 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -9.466 -0.157 4.639 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.880 -1.202 3.028 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -7.323 -1.254 1.747 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.337 -2.205 1.439 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.869 -3.109 2.397 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.455 -3.071 3.667 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -7.440 -2.126 3.983 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -7.768 -0.319 0.718 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -9.181 1.535 0.052 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -8.722 1.456 -1.286 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -9.543 3.272 -4.519 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -9.096 2.321 -3.533 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -8.427 1.617 -3.814 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -9.344 2.529 -2.186 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -9.989 3.488 -1.773 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 0.305 0.725 1.234 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 1.705 0.938 0.856 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 1.946 2.158 0.025 0.00 0.00 +0.076 C ATOM 38 C LIG 1 3.392 2.062 -0.572 0.00 0.00 +0.124 C ATOM 39 N LIG 1 4.235 2.327 0.620 0.00 0.00 -0.324 N ATOM 40 C LIG 1 3.287 2.512 1.744 0.00 0.00 +0.089 C ATOM 41 C LIG 1 2.148 3.265 1.054 0.00 0.00 +0.044 C ATOM 42 C LIG 1 2.575 1.171 2.053 0.00 0.00 +0.107 C BRANCH 39 43 ATOM 43 C LIG 1 5.513 1.829 0.741 0.00 0.00 +0.031 A ATOM 44 C LIG 1 6.275 1.514 -0.400 0.00 0.00 +0.037 A ATOM 45 C LIG 1 7.562 1.034 -0.236 0.00 0.00 +0.051 A ATOM 46 C LIG 1 8.558 0.640 -1.230 0.00 0.00 +0.255 C ATOM 47 N LIG 1 9.657 0.211 -0.536 0.00 0.00 -0.222 N ATOM 48 C LIG 1 9.485 0.364 0.814 0.00 0.00 +0.254 C ATOM 49 O LIG 1 10.269 0.132 1.714 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 8.392 0.718 -2.432 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 8.130 0.871 1.008 0.00 0.00 +0.050 A ATOM 52 C LIG 1 7.443 1.183 2.158 0.00 0.00 +0.015 A ATOM 53 C LIG 1 6.135 1.668 2.008 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 10.937 -0.141 -1.130 0.00 0.00 +0.171 C ATOM 55 C LIG 1 11.652 1.133 -1.591 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.408 2.256 -1.151 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 12.664 0.949 -2.507 0.00 0.00 -0.255 N ATOM 58 H LIG 1 13.143 1.787 -2.807 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 12.978 -0.198 -3.195 0.00 0.00 +0.219 C ATOM 60 O LIG 1 13.847 -0.198 -4.061 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 12.244 -1.454 -2.786 0.00 0.00 +0.098 C ATOM 62 C LIG 1 10.842 -1.135 -2.285 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 39 43 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10