REMARK Name = BDB023561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.217 0.213 1.327 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.913 -0.648 0.172 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.562 -0.900 0.390 0.00 0.00 +0.054 A ATOM 4 C LIG 1 0.986 -0.326 1.580 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.298 -0.381 2.027 0.00 0.00 +0.020 A ATOM 6 C LIG 1 3.258 -1.051 1.239 0.00 0.00 -0.008 A ATOM 7 C LIG 1 2.829 -1.620 0.016 0.00 0.00 +0.045 A ATOM 8 C LIG 1 1.496 -1.534 -0.400 0.00 0.00 +0.132 A ATOM 9 F LIG 1 1.145 -2.074 -1.573 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -0.151 0.359 2.189 0.00 0.00 +0.250 C ATOM 11 O LIG 1 -0.108 0.947 3.252 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.239 0.090 -1.137 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.345 -0.265 -1.932 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.662 0.448 -3.094 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.884 1.537 -3.474 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.281 2.419 -4.895 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.791 1.919 -2.703 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.473 1.204 -1.544 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 4.717 -1.107 1.702 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.558 -2.240 1.097 0.00 0.00 +0.052 C BRANCH 19 21 ATOM 21 C LIG 1 5.277 0.244 1.356 0.00 0.00 +0.025 A ATOM 22 C LIG 1 5.528 0.804 0.113 0.00 0.00 +0.114 A ATOM 23 N LIG 1 6.039 2.048 0.341 0.00 0.00 -0.274 N ATOM 24 C LIG 1 6.450 3.015 -0.647 0.00 0.00 +0.172 C ATOM 25 N LIG 1 6.152 2.347 1.644 0.00 0.00 -0.180 NA ATOM 26 C LIG 1 5.695 1.254 2.259 0.00 0.00 +0.141 A ENDBRANCH 19 21 BRANCH 19 27 ATOM 27 O LIG 1 4.737 -1.328 3.118 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 4.110 -2.047 3.304 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 6 19 BRANCH 1 29 ATOM 29 C LIG 1 -2.550 0.701 1.637 0.00 0.00 +0.148 C BRANCH 29 33 ATOM 30 C LIG 1 -3.460 4.383 -0.274 0.00 0.00 +0.214 A ATOM 31 N LIG 1 -4.232 3.309 -0.541 0.00 0.00 -0.221 NA ATOM 32 C LIG 1 -3.913 2.162 0.099 0.00 0.00 +0.119 A ATOM 33 C LIG 1 -2.854 2.026 0.992 0.00 0.00 -0.012 A ATOM 34 C LIG 1 -2.096 3.169 1.262 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -2.400 4.365 0.618 0.00 0.00 +0.067 A BRANCH 30 37 ATOM 36 C LIG 1 -4.759 5.507 -1.858 0.00 0.00 +0.279 C ATOM 37 O LIG 1 -3.710 5.588 -0.900 0.00 0.00 -0.480 OA ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 2 38 ATOM 38 O LIG 1 -1.718 -1.810 0.392 0.00 0.00 -0.347 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.362 -2.999 -0.307 0.00 0.00 +0.172 C BRANCH 39 40 ATOM 40 C LIG 1 -2.465 -4.045 -0.190 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -3.138 -4.232 1.160 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -3.904 -3.598 0.030 0.00 0.00 +0.012 C BRANCH 40 43 ATOM 43 C LIG 1 -2.186 -5.257 -1.059 0.00 0.00 +0.165 C BRANCH 43 44 ATOM 44 O LIG 1 -3.035 -6.355 -0.753 0.00 0.00 -0.394 OA ATOM 45 H LIG 1 -3.940 -6.093 -0.986 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 12