REMARK Name = BDB007218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.327 -0.629 -0.906 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -5.796 -1.855 -0.384 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -4.989 -2.600 0.483 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -3.717 -2.137 0.836 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -2.817 -2.909 1.756 0.00 0.00 +0.132 C ATOM 6 C LIG 1 -1.337 -2.760 1.418 0.00 0.00 +0.225 C ATOM 7 N LIG 1 -0.939 -1.540 0.839 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -1.897 -0.411 0.821 0.00 0.00 +0.142 C ATOM 9 O LIG 1 -0.572 -3.677 1.728 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -3.261 -0.910 0.351 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -4.064 -0.172 -0.534 0.00 0.00 +0.055 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -1.972 0.370 2.145 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -2.812 1.497 2.245 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.896 2.238 3.429 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.131 1.871 4.530 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.231 2.783 5.985 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.281 0.773 4.456 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.200 0.032 3.272 0.00 0.00 +0.007 A ENDBRANCH 8 12 BRANCH 7 19 ATOM 19 C LIG 1 0.408 -1.326 0.365 0.00 0.00 +0.037 A ATOM 20 C LIG 1 0.965 -0.042 0.276 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.268 0.158 -0.199 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.069 -0.917 -0.610 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.518 -2.199 -0.528 0.00 0.00 +0.007 A ATOM 24 C LIG 1 1.212 -2.395 -0.051 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 4.488 -0.630 -1.119 0.00 0.00 +0.084 C ATOM 26 C LIG 1 5.179 -1.824 -1.801 0.00 0.00 +0.029 C BRANCH 25 27 ATOM 27 N LIG 1 5.314 0.024 -0.071 0.00 0.00 -0.296 NA ATOM 28 C LIG 1 5.584 -0.882 1.057 0.00 0.00 +0.105 C BRANCH 27 29 ATOM 29 C LIG 1 6.566 0.671 -0.549 0.00 0.00 +0.059 C ATOM 30 C LIG 1 6.432 1.528 -1.822 0.00 0.00 +0.034 C ATOM 31 C LIG 1 7.793 2.093 -2.254 0.00 0.00 +0.082 C ATOM 32 N LIG 1 8.696 2.450 -1.159 0.00 0.00 -0.316 NA ATOM 33 H LIG 1 9.325 1.669 -0.969 0.00 0.00 +0.122 HD ATOM 34 C LIG 1 7.953 2.767 0.053 0.00 0.00 +0.082 C ATOM 35 C LIG 1 7.171 1.559 0.572 0.00 0.00 +0.034 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 7 19 BRANCH 2 36 ATOM 36 O LIG 1 -7.055 -2.235 -0.786 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 -7.567 -3.461 -0.285 0.00 0.00 +0.277 C ENDBRANCH 2 36 BRANCH 1 38 ATOM 38 O LIG 1 -6.194 0.017 -1.740 0.00 0.00 -0.485 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.923 1.236 -2.433 0.00 0.00 +0.170 C ATOM 40 C LIG 1 -4.806 1.112 -3.467 0.00 0.00 +0.052 C BRANCH 39 42 ATOM 41 C LIG 1 -6.984 2.606 -0.568 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -5.814 2.478 -1.535 0.00 0.00 +0.041 C ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 9