REMARK Name = BDB060402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.359 -1.990 1.288 0.00 0.00 +0.183 C ATOM 2 C LIG 1 1.694 -1.545 0.645 0.00 0.00 +0.235 C ATOM 3 O LIG 1 1.543 -1.276 -0.746 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 1.274 -2.466 -1.504 0.00 0.00 +0.175 C ATOM 5 C LIG 1 0.163 -3.321 -0.834 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.641 -2.523 0.223 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -1.523 -1.483 -0.291 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -1.981 -0.537 0.550 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -2.762 0.280 -0.138 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -2.881 -0.206 -1.410 0.00 0.00 +0.115 A ATOM 11 C LIG 1 -2.133 -1.361 -1.507 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -3.679 0.416 -2.454 0.00 0.00 +0.042 A ATOM 13 C LIG 1 -4.340 1.631 -2.222 0.00 0.00 +0.169 A ATOM 14 F LIG 1 -4.252 2.247 -1.033 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.102 2.238 -3.218 0.00 0.00 +0.173 A ATOM 16 F LIG 1 -5.717 3.402 -2.955 0.00 0.00 -0.201 F ATOM 17 C LIG 1 -5.217 1.648 -4.471 0.00 0.00 +0.056 A ATOM 18 BR LIG 1 -6.240 2.465 -5.835 0.00 0.00 -0.047 Br ATOM 19 C LIG 1 -4.570 0.441 -4.730 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -3.807 -0.171 -3.726 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 2.359 -0.413 1.475 0.00 0.00 +0.251 C ATOM 22 N LIG 1 1.929 0.918 1.345 0.00 0.00 -0.272 N ATOM 23 C LIG 1 0.726 1.300 0.600 0.00 0.00 +0.138 C ATOM 24 O LIG 1 3.229 -0.766 2.283 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 2.599 1.990 2.056 0.00 0.00 +0.037 A ATOM 26 C LIG 1 1.902 3.164 2.405 0.00 0.00 +0.040 A ATOM 27 C LIG 1 2.572 4.199 3.085 0.00 0.00 +0.041 A ATOM 28 C LIG 1 3.923 4.112 3.419 0.00 0.00 +0.078 A ATOM 29 N LIG 1 4.446 5.210 4.082 0.00 0.00 -0.247 NA ATOM 30 C LIG 1 3.501 6.106 4.255 0.00 0.00 +0.157 A ATOM 31 C LIG 1 4.623 2.950 3.060 0.00 0.00 +0.031 A ATOM 32 S LIG 1 1.954 5.711 3.639 0.00 0.00 -0.075 S ATOM 33 C LIG 1 3.958 1.913 2.386 0.00 0.00 +0.025 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 35 ATOM 34 C LIG 1 -0.043 -2.984 3.424 0.00 0.00 +0.194 C ATOM 35 O LIG 1 0.652 -3.090 2.184 0.00 0.00 -0.374 OA ENDBRANCH 1 35 BRANCH 5 36 ATOM 36 O LIG 1 -0.663 -4.021 -1.771 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -1.119 -4.737 -1.287 0.00 0.00 +0.210 HD ENDBRANCH 5 36 BRANCH 4 38 ATOM 38 C LIG 1 1.017 -2.061 -2.963 0.00 0.00 +0.190 C BRANCH 38 39 ATOM 39 O LIG 1 0.788 -3.179 -3.809 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 0.090 -3.716 -3.377 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 8