REMARK Name = BDB023800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.872 1.823 -1.762 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.195 0.500 -1.627 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.298 0.413 -0.810 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.824 -0.902 -0.519 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.138 -1.941 -1.175 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.573 -3.289 -0.828 0.00 0.00 +0.126 C ATOM 7 C LIG 1 -4.071 -4.377 -1.760 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -2.577 -4.217 -1.948 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -2.303 -2.878 -2.601 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -3.002 -1.697 -1.949 0.00 0.00 +0.115 A ATOM 11 O LIG 1 -5.764 -1.088 0.253 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -4.674 1.734 -0.437 0.00 0.00 +0.017 A ATOM 13 N LIG 1 -2.518 -0.513 -2.211 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 -3.766 2.584 -1.046 0.00 0.00 +0.097 A ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -5.760 2.204 0.406 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.611 3.238 0.003 0.00 0.00 +0.170 A ATOM 17 F LIG 1 -6.440 3.845 -1.182 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -7.671 3.632 0.812 0.00 0.00 +0.201 A ATOM 19 F LIG 1 -8.496 4.613 0.411 0.00 0.00 -0.199 F ATOM 20 C LIG 1 -7.920 2.998 2.028 0.00 0.00 +0.167 A ATOM 21 C LIG 1 -7.079 1.967 2.448 0.00 0.00 +0.081 A ATOM 22 C LIG 1 -5.989 1.591 1.646 0.00 0.00 +0.028 A BRANCH 21 23 ATOM 23 C LIG 1 -7.308 1.239 3.717 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -7.590 1.799 4.765 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -7.170 -0.122 3.651 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -7.099 -0.619 2.770 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -7.424 -0.645 4.478 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -9.011 3.374 2.761 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -9.435 4.133 2.317 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 12 15 BRANCH 1 30 ATOM 30 C LIG 1 -1.800 2.347 -2.586 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.163 0.932 -2.667 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -0.432 0.394 -3.296 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.433 2.004 -2.026 0.00 0.00 +0.237 C ATOM 34 O LIG 1 0.058 2.655 -1.107 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 3.628 0.332 -1.361 0.00 0.00 +0.126 A ATOM 36 N LIG 1 3.994 -0.743 -2.083 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 3.113 -1.241 -2.976 0.00 0.00 +0.235 A ATOM 38 F LIG 1 3.516 -2.314 -3.676 0.00 0.00 -0.182 F ATOM 39 C LIG 1 1.849 -0.722 -3.199 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 0.812 -1.429 -4.387 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 1.458 0.392 -2.454 0.00 0.00 +0.060 A ATOM 42 C LIG 1 2.372 0.925 -1.543 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 6.627 1.175 -1.707 0.00 0.00 +0.029 C ATOM 44 C LIG 1 5.939 0.432 -0.557 0.00 0.00 +0.086 C ATOM 45 N LIG 1 4.528 0.893 -0.442 0.00 0.00 -0.310 N ATOM 46 C LIG 1 4.018 0.962 0.948 0.00 0.00 +0.122 C ATOM 47 C LIG 1 4.683 -0.116 1.831 0.00 0.00 +0.103 C ATOM 48 N LIG 1 6.147 0.049 1.971 0.00 0.00 -0.299 NA ATOM 49 C LIG 1 6.716 0.701 0.767 0.00 0.00 +0.106 C BRANCH 48 50 ATOM 50 C LIG 1 6.775 -1.242 2.275 0.00 0.00 +0.088 C BRANCH 50 51 ATOM 51 C LIG 1 8.108 -1.024 2.935 0.00 0.00 +0.003 C ATOM 52 C LIG 1 8.612 -1.999 3.969 0.00 0.00 +0.005 C ATOM 53 C LIG 1 8.188 -0.619 4.385 0.00 0.00 +0.005 C ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 9