REMARK Name = BDB023585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.670 -1.526 -0.521 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.272 -0.797 0.619 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.950 -0.400 0.723 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.296 0.347 1.803 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.032 0.478 1.454 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.332 -0.099 0.148 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.861 0.717 2.813 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.004 -0.686 -0.245 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.361 -1.403 -1.359 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.539 -1.706 -2.301 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.686 -1.821 -1.503 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.814 0.962 -0.857 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.945 1.970 -1.328 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.390 2.956 -2.213 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.714 2.957 -2.638 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.270 4.188 -3.703 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.594 1.977 -2.192 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.148 0.990 -1.307 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.123 -1.970 -0.709 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.665 -2.722 0.513 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 7.002 2.183 -0.606 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.123 1.110 -1.003 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.625 1.090 -2.249 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 4.858 -0.001 -2.265 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.866 -0.703 -1.031 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.712 0.056 -0.240 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.217 -2.884 -1.808 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 5.165 -2.987 -1.998 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -2.334 -1.116 0.283 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.077 -2.174 1.203 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -3.277 -3.096 1.196 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -4.505 -2.672 1.979 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -3.649 -3.794 2.491 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -3.491 -3.839 -0.101 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -4.059 -2.962 -1.064 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -3.520 -2.149 -1.038 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 37 ATOM 37 C LIG 1 -2.007 1.198 2.265 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 C LIG 1 -2.273 2.623 1.824 0.00 0.00 +0.146 A ATOM 39 N LIG 1 -1.223 3.467 1.710 0.00 0.00 -0.237 NA ATOM 40 C LIG 1 -1.494 4.713 1.261 0.00 0.00 +0.134 A ATOM 41 C LIG 1 -2.755 5.144 0.924 0.00 0.00 +0.077 A ATOM 42 CL LIG 1 -3.055 6.721 0.341 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -3.758 4.218 1.090 0.00 0.00 +0.134 A ATOM 44 N LIG 1 -3.551 2.961 1.543 0.00 0.00 -0.237 NA ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11