REMARK Name = BDB023797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.041 -2.151 -0.981 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.280 -0.868 -0.571 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.640 -0.685 -0.503 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.125 0.614 -0.098 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -2.102 1.560 0.109 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -2.544 2.854 0.618 0.00 0.00 +0.126 C ATOM 7 C LIG 1 -1.505 3.956 0.531 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.196 3.458 1.107 0.00 0.00 +0.009 C ATOM 9 C LIG 1 0.291 2.286 0.280 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -0.754 1.210 0.035 0.00 0.00 +0.115 A ATOM 11 O LIG 1 -4.318 0.848 0.080 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -3.263 -1.908 -0.876 0.00 0.00 +0.017 A ATOM 13 N LIG 1 -0.310 0.031 -0.297 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 -2.239 -2.798 -1.159 0.00 0.00 +0.097 A ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 -4.665 -2.283 -0.953 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.188 -2.894 -2.099 0.00 0.00 +0.170 A ATOM 17 F LIG 1 -4.413 -3.119 -3.173 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -6.523 -3.284 -2.143 0.00 0.00 +0.201 A ATOM 19 F LIG 1 -7.010 -3.888 -3.236 0.00 0.00 -0.199 F ATOM 20 C LIG 1 -7.364 -3.079 -1.051 0.00 0.00 +0.167 A ATOM 21 C LIG 1 -6.865 -2.459 0.097 0.00 0.00 +0.081 A ATOM 22 C LIG 1 -5.516 -2.059 0.141 0.00 0.00 +0.028 A BRANCH 21 23 ATOM 23 C LIG 1 -7.740 -2.191 1.265 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -8.883 -1.770 1.156 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -7.196 -2.437 2.498 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -6.339 -2.954 2.626 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -7.828 -2.358 3.285 0.00 0.00 +0.145 HD ENDBRANCH 21 23 BRANCH 20 28 ATOM 28 O LIG 1 -8.651 -3.535 -1.116 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -8.822 -3.846 -2.028 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 12 15 BRANCH 1 30 ATOM 30 C LIG 1 0.281 -2.749 -1.110 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 2.169 -1.397 -2.081 0.00 0.00 -0.283 N ATOM 32 H LIG 1 2.316 -0.769 -2.865 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.045 -2.154 -2.278 0.00 0.00 +0.237 C ATOM 34 O LIG 1 0.629 -2.259 -3.437 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 4.217 0.396 0.398 0.00 0.00 +0.127 A ATOM 36 N LIG 1 4.534 -0.561 1.286 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 4.142 -1.829 1.030 0.00 0.00 +0.235 A ATOM 38 F LIG 1 4.559 -2.760 1.904 0.00 0.00 -0.182 F ATOM 39 C LIG 1 3.387 -2.215 -0.067 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 3.166 -3.900 -0.379 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 2.967 -1.208 -0.935 0.00 0.00 +0.060 A ATOM 42 C LIG 1 3.433 0.095 -0.716 0.00 0.00 +0.068 A BRANCH 35 45 ATOM 43 C LIG 1 5.482 3.743 -0.554 0.00 0.00 +0.030 C ATOM 44 C LIG 1 5.573 2.213 -0.469 0.00 0.00 +0.097 C ATOM 45 N LIG 1 4.657 1.718 0.599 0.00 0.00 -0.308 N ATOM 46 C LIG 1 5.184 1.975 1.966 0.00 0.00 +0.135 C ATOM 47 C LIG 1 6.656 1.553 2.116 0.00 0.00 +0.179 C ATOM 48 O LIG 1 7.482 2.150 1.102 0.00 0.00 -0.376 OA ATOM 49 C LIG 1 7.028 1.755 -0.199 0.00 0.00 +0.182 C ENDBRANCH 35 45 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 7