REMARK Name = BDB065158 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.802 2.768 -3.736 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 0.164 2.967 -2.704 0.00 0.00 +0.231 C ATOM 3 N LIG 1 0.394 4.096 -1.955 0.00 0.00 -0.313 N ATOM 4 H LIG 1 1.214 4.621 -2.239 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -0.120 4.265 -0.605 0.00 0.00 +0.123 C ATOM 6 C LIG 1 -1.464 3.558 -0.415 0.00 0.00 +0.128 C ATOM 7 N LIG 1 -1.346 2.171 -0.867 0.00 0.00 -0.275 N ATOM 8 C LIG 1 -0.865 1.257 0.061 0.00 0.00 +0.311 C ATOM 9 N LIG 1 -0.802 -0.065 -0.320 0.00 0.00 -0.230 N ATOM 10 C LIG 1 -1.936 -0.803 -0.836 0.00 0.00 +0.143 C ATOM 11 C LIG 1 -1.285 -2.132 -1.310 0.00 0.00 +0.162 C ATOM 12 N LIG 1 0.176 -1.823 -1.416 0.00 0.00 -0.258 NA ATOM 13 C LIG 1 0.344 -0.694 -0.797 0.00 0.00 +0.132 C ATOM 14 O LIG 1 -0.539 1.594 1.201 0.00 0.00 -0.252 OA ATOM 15 C LIG 1 -1.020 2.071 -2.296 0.00 0.00 +0.205 C ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 1.671 -0.070 -0.655 0.00 0.00 +0.017 A ATOM 17 C LIG 1 2.141 0.347 0.593 0.00 0.00 +0.035 A ATOM 18 C LIG 1 3.405 0.950 0.733 0.00 0.00 +0.046 A ATOM 19 N LIG 1 3.737 1.301 2.054 0.00 0.00 -0.284 N ATOM 20 H LIG 1 2.997 1.287 2.749 0.00 0.00 +0.155 HD ATOM 21 C LIG 1 4.962 1.483 2.626 0.00 0.00 +0.234 C ATOM 22 C LIG 1 6.201 1.283 1.782 0.00 0.00 +0.200 C ATOM 23 N LIG 1 6.198 2.154 0.638 0.00 0.00 -0.303 N ATOM 24 H LIG 1 7.055 2.655 0.430 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 5.438 1.962 -0.476 0.00 0.00 +0.246 C ATOM 26 O LIG 1 5.797 2.480 -1.531 0.00 0.00 -0.270 OA ATOM 27 O LIG 1 5.032 1.669 3.843 0.00 0.00 -0.274 OA ATOM 28 C LIG 1 4.186 1.160 -0.417 0.00 0.00 +0.058 A ATOM 29 C LIG 1 3.707 0.709 -1.665 0.00 0.00 +0.015 A ATOM 30 C LIG 1 2.467 0.080 -1.784 0.00 0.00 +0.012 A ENDBRANCH 13 16 BRANCH 10 31 ATOM 31 C LIG 1 -3.118 -0.899 0.111 0.00 0.00 -0.024 A ATOM 32 C LIG 1 -2.953 -0.996 1.503 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -4.059 -1.110 2.348 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -5.342 -1.131 1.809 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -6.706 -1.273 2.848 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -5.529 -1.038 0.433 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -4.422 -0.924 -0.413 0.00 0.00 +0.007 A ENDBRANCH 10 31 BRANCH 11 38 ATOM 38 C LIG 1 -1.542 -3.368 -0.461 0.00 0.00 -0.021 A ATOM 39 C LIG 1 -0.712 -3.715 0.617 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -0.992 -4.836 1.402 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -2.104 -5.622 1.116 0.00 0.00 +0.041 A ATOM 42 CL LIG 1 -2.451 -7.000 2.086 0.00 0.00 -0.084 Cl ATOM 43 C LIG 1 -2.938 -5.299 0.049 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -2.657 -4.178 -0.737 0.00 0.00 +0.007 A ENDBRANCH 11 38 TORSDOF 3