REMARK Name = BDB029195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.663 -4.949 0.312 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -3.915 -3.500 -0.041 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -4.998 -2.860 0.574 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -5.843 -3.558 1.531 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -5.341 -1.528 0.280 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -6.311 -0.943 0.751 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -4.445 -0.903 -0.667 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -4.367 0.393 -1.244 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -3.298 0.369 -2.126 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -2.734 -0.883 -2.082 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.421 -1.657 -1.187 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -3.107 -2.939 -0.900 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -5.172 1.577 -1.014 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -5.333 2.076 0.286 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -6.107 3.223 0.536 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -6.726 3.869 -0.544 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -6.561 3.367 -1.843 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -7.317 4.157 -3.182 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -5.788 2.232 -2.082 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -6.198 3.675 1.957 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -5.541 3.145 2.846 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -7.035 4.711 2.245 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -7.525 5.206 1.507 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.068 5.059 3.192 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -7.491 4.996 -0.349 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -7.821 5.275 -1.227 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 8 13 BRANCH 10 27 ATOM 27 C LIG 1 -1.600 -1.326 -2.872 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 -0.283 -1.095 -2.159 0.00 0.00 +0.237 C ATOM 29 N LIG 1 -0.131 -1.836 -0.997 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.933 -2.403 -0.710 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 0.553 -0.331 -2.637 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 0.979 -1.851 -0.109 0.00 0.00 +0.060 A ATOM 33 C LIG 1 0.907 -2.624 1.048 0.00 0.00 +0.116 A ATOM 34 CL LIG 1 -0.488 -3.559 1.439 0.00 0.00 -0.077 Cl ATOM 35 C LIG 1 2.002 -2.622 1.893 0.00 0.00 +0.235 A ATOM 36 F LIG 1 1.967 -3.358 3.017 0.00 0.00 -0.182 F ATOM 37 N LIG 1 3.134 -1.922 1.671 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 3.225 -1.163 0.561 0.00 0.00 +0.126 A ATOM 39 C LIG 1 2.154 -1.124 -0.340 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 4.407 -0.470 0.344 0.00 0.00 -0.310 N ATOM 41 C LIG 1 5.339 -0.322 1.486 0.00 0.00 +0.086 C ATOM 42 C LIG 1 6.391 -1.431 1.444 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.973 1.100 1.505 0.00 0.00 +0.107 C ATOM 44 N LIG 1 6.590 1.608 0.257 0.00 0.00 -0.292 NA ATOM 45 C LIG 1 6.023 0.931 -0.929 0.00 0.00 +0.104 C ATOM 46 C LIG 1 4.555 0.482 -0.766 0.00 0.00 +0.122 C BRANCH 44 47 ATOM 47 C LIG 1 8.056 1.438 0.285 0.00 0.00 +0.108 C ATOM 48 C LIG 1 8.733 2.257 -0.831 0.00 0.00 +0.181 C ATOM 49 O LIG 1 9.616 2.889 0.137 0.00 0.00 -0.377 OA ATOM 50 C LIG 1 8.714 2.485 1.204 0.00 0.00 +0.181 C ENDBRANCH 44 47 ENDBRANCH 38 40 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 8