REMARK Name = BDB023789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.989 0.412 0.082 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.055 0.360 0.937 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.204 0.499 0.194 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.470 0.500 0.888 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -5.336 0.396 2.279 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -6.560 0.294 3.062 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -6.351 0.685 4.516 0.00 0.00 +0.182 C ATOM 8 O LIG 1 -5.334 -0.146 5.073 0.00 0.00 -0.370 OA ATOM 9 C LIG 1 -4.093 0.089 4.429 0.00 0.00 +0.234 C ATOM 10 C LIG 1 -4.094 0.219 2.898 0.00 0.00 +0.141 A ATOM 11 O LIG 1 -6.548 0.579 0.306 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -3.829 0.615 -1.169 0.00 0.00 +0.017 A ATOM 13 N LIG 1 -2.949 0.203 2.274 0.00 0.00 -0.213 NA ATOM 14 C LIG 1 -2.446 0.557 -1.208 0.00 0.00 +0.097 A ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -4.651 0.740 -2.356 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -4.565 1.861 -3.182 0.00 0.00 +0.170 A ATOM 17 F LIG 1 -3.708 2.856 -2.905 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.379 1.961 -4.302 0.00 0.00 +0.201 A ATOM 19 F LIG 1 -5.301 3.039 -5.099 0.00 0.00 -0.199 F ATOM 20 C LIG 1 -6.288 0.952 -4.628 0.00 0.00 +0.167 A ATOM 21 C LIG 1 -6.386 -0.187 -3.819 0.00 0.00 +0.081 A ATOM 22 C LIG 1 -5.562 -0.279 -2.681 0.00 0.00 +0.028 A BRANCH 21 23 ATOM 23 C LIG 1 -7.301 -1.335 -4.089 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -7.242 -2.369 -3.435 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -8.206 -1.204 -5.100 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -8.800 -1.990 -5.324 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -8.216 -0.381 -5.693 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -7.057 1.113 -5.755 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -6.819 1.979 -6.146 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 12 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.597 0.254 0.479 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 1.022 1.363 2.055 0.00 0.00 -0.283 N ATOM 32 H LIG 1 1.457 2.278 2.143 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.051 1.476 1.196 0.00 0.00 +0.237 C ATOM 34 O LIG 1 -0.447 2.622 0.953 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 4.031 -0.759 1.817 0.00 0.00 +0.126 A ATOM 36 N LIG 1 3.622 -1.894 2.419 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 2.385 -1.942 2.965 0.00 0.00 +0.235 A ATOM 38 F LIG 1 2.064 -3.072 3.616 0.00 0.00 -0.182 F ATOM 39 C LIG 1 1.466 -0.910 2.900 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 -0.024 -1.025 3.759 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 1.851 0.232 2.204 0.00 0.00 +0.060 A ATOM 42 C LIG 1 3.155 0.319 1.700 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 6.181 1.423 2.201 0.00 0.00 +0.029 C ATOM 44 C LIG 1 6.026 0.517 0.969 0.00 0.00 +0.086 C ATOM 45 N LIG 1 5.338 -0.748 1.321 0.00 0.00 -0.310 N ATOM 46 C LIG 1 5.521 -1.877 0.378 0.00 0.00 +0.122 C ATOM 47 C LIG 1 6.974 -2.018 -0.115 0.00 0.00 +0.104 C ATOM 48 N LIG 1 7.599 -0.780 -0.625 0.00 0.00 -0.292 NA ATOM 49 C LIG 1 7.466 0.252 0.423 0.00 0.00 +0.107 C BRANCH 48 50 ATOM 50 C LIG 1 6.965 -0.342 -1.884 0.00 0.00 +0.108 C ATOM 51 C LIG 1 7.833 0.708 -2.605 0.00 0.00 +0.181 C ATOM 52 O LIG 1 7.772 -0.063 -3.838 0.00 0.00 -0.377 OA ATOM 53 C LIG 1 7.399 -1.237 -3.063 0.00 0.00 +0.181 C ENDBRANCH 48 50 ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 8