REMARK Name = BDB036050 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.781 0.912 -0.470 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -1.732 -0.607 -0.105 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -1.641 -0.758 1.407 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.880 -1.174 1.906 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.102 -1.306 3.264 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.036 -1.066 4.131 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.783 -0.674 3.642 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -2.266 -1.241 5.829 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.865 -1.307 0.899 0.00 0.00 -0.343 N ATOM 10 H LIG 1 -4.480 -2.099 1.078 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -0.581 -0.508 2.269 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -3.046 -1.421 -0.321 0.00 0.00 +0.115 C ATOM 13 C LIG 1 -0.484 -1.160 -0.869 0.00 0.00 +0.061 C ATOM 14 C LIG 1 0.172 0.076 -1.521 0.00 0.00 +0.150 C ATOM 15 N LIG 1 -0.953 1.035 -1.684 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.544 1.977 -1.691 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 17 ATOM 17 C LIG 1 1.313 0.699 -0.661 0.00 0.00 +0.238 C ATOM 18 N LIG 1 2.436 -0.104 -0.410 0.00 0.00 -0.264 N ATOM 19 C LIG 1 3.434 0.226 0.579 0.00 0.00 +0.078 A ATOM 20 C LIG 1 4.649 -0.493 0.615 0.00 0.00 +0.143 A ATOM 21 C LIG 1 5.667 -0.177 1.524 0.00 0.00 +0.060 A ATOM 22 C LIG 1 5.476 0.843 2.455 0.00 0.00 +0.040 A ATOM 23 C LIG 1 4.256 1.522 2.479 0.00 0.00 +0.015 A ATOM 24 O LIG 1 4.947 -1.542 -0.224 0.00 0.00 -0.489 OA ATOM 25 C LIG 1 3.765 -2.162 -0.727 0.00 0.00 +0.248 C ATOM 26 C LIG 1 3.249 1.217 1.552 0.00 0.00 +0.028 A ATOM 27 C LIG 1 2.865 -1.127 -1.375 0.00 0.00 +0.155 C ATOM 28 O LIG 1 1.187 1.858 -0.255 0.00 0.00 -0.274 OA BRANCH 22 29 ATOM 29 C LIG 1 6.513 1.210 3.454 0.00 0.00 +0.242 C ATOM 30 O LIG 1 6.229 1.804 4.486 0.00 0.00 -0.270 OA ATOM 31 N LIG 1 7.811 0.893 3.163 0.00 0.00 -0.325 N ATOM 32 H LIG 1 8.507 1.265 3.798 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 8.115 0.664 2.228 0.00 0.00 +0.145 HD ENDBRANCH 22 29 ENDBRANCH 14 17 BRANCH 13 34 ATOM 34 C LIG 1 -0.754 -2.236 -1.920 0.00 0.00 -0.005 A ATOM 35 C LIG 1 -0.240 -3.530 -1.740 0.00 0.00 +0.145 A ATOM 36 F LIG 1 0.506 -3.789 -0.654 0.00 0.00 -0.204 F ATOM 37 C LIG 1 -0.468 -4.537 -2.679 0.00 0.00 +0.076 A ATOM 38 CL LIG 1 0.184 -6.113 -2.446 0.00 0.00 -0.081 Cl ATOM 39 C LIG 1 -1.217 -4.267 -3.821 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -1.732 -2.986 -4.023 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -1.500 -1.978 -3.083 0.00 0.00 +0.007 A ENDBRANCH 13 34 BRANCH 1 42 ATOM 42 C LIG 1 -3.181 1.535 -0.659 0.00 0.00 +0.025 C BRANCH 42 44 ATOM 43 C LIG 1 -2.887 3.504 -2.291 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.297 3.077 -0.871 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -2.468 3.861 0.158 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.784 3.459 -0.686 0.00 0.00 +0.010 C ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 5