REMARK Name = BDB006202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.870 -0.539 0.529 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -1.468 -0.713 0.394 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.958 0.585 0.383 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.294 1.469 0.329 0.00 0.00 +0.099 C ATOM 5 N LIG 1 -0.323 2.806 0.789 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -1.735 2.791 0.771 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.518 3.710 0.951 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -2.077 1.409 0.549 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -3.231 0.766 0.582 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 0.424 3.899 1.340 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -0.166 4.741 2.305 0.00 0.00 +0.046 A ATOM 12 C LIG 1 0.565 5.759 2.928 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -0.184 6.720 4.147 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 1.890 5.966 2.585 0.00 0.00 +0.142 A ATOM 15 F LIG 1 2.628 6.897 3.204 0.00 0.00 -0.204 F ATOM 16 C LIG 1 2.487 5.178 1.611 0.00 0.00 +0.041 A ATOM 17 C LIG 1 1.756 4.154 0.996 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 1.251 0.959 1.417 0.00 0.00 -0.019 A ATOM 19 C LIG 1 2.645 0.947 1.238 0.00 0.00 +0.007 A ATOM 20 C LIG 1 3.513 0.532 2.256 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.005 0.137 3.489 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 4.070 -0.385 4.732 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.637 0.183 3.722 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.775 0.611 2.706 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -5.016 -1.575 0.006 0.00 0.00 +0.145 A ATOM 26 C LIG 1 -3.864 -1.514 0.792 0.00 0.00 +0.107 A ATOM 27 C LIG 1 -3.723 -2.367 1.895 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -4.715 -3.307 2.180 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -5.843 -3.396 1.370 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -5.991 -2.537 0.282 0.00 0.00 +0.048 A BRANCH 25 32 ATOM 31 C LIG 1 -6.159 0.171 -0.979 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -5.129 -0.808 -1.128 0.00 0.00 -0.493 OA ENDBRANCH 25 32 ENDBRANCH 1 26 BRANCH 2 33 ATOM 33 C LIG 1 -0.886 -2.109 0.263 0.00 0.00 +0.032 C ATOM 34 C LIG 1 -1.188 -2.713 -1.112 0.00 0.00 +0.014 C ATOM 35 C LIG 1 0.594 -2.223 0.596 0.00 0.00 +0.014 C ENDBRANCH 2 33 BRANCH 4 36 ATOM 36 C LIG 1 0.766 1.672 -1.150 0.00 0.00 +0.068 C BRANCH 36 37 ATOM 37 C LIG 1 1.083 0.471 -2.056 0.00 0.00 +0.131 C BRANCH 37 38 ATOM 38 O LIG 1 0.868 0.919 -3.414 0.00 0.00 -0.390 OA ATOM 39 H LIG 1 1.385 0.297 -3.973 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 2.545 -0.034 -1.991 0.00 0.00 +0.115 C BRANCH 40 41 ATOM 41 N LIG 1 2.870 -0.966 -3.092 0.00 0.00 -0.300 NA ATOM 42 C LIG 1 2.187 -2.259 -2.989 0.00 0.00 +0.084 C ATOM 43 C LIG 1 2.985 -3.140 -3.934 0.00 0.00 +0.017 C ATOM 44 C LIG 1 4.417 -2.654 -3.776 0.00 0.00 +0.017 C ATOM 45 C LIG 1 4.308 -1.283 -3.114 0.00 0.00 +0.084 C ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10