REMARK Name = BDB029154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.563 2.064 0.109 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.977 1.331 1.186 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.973 0.477 0.763 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.561 -0.419 1.736 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.031 -0.253 3.022 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.019 0.659 3.292 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.551 -1.095 4.077 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.428 -1.242 1.455 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -5.180 0.700 -0.625 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.459 1.457 2.432 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -4.288 1.693 -0.997 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.121 0.095 -1.551 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.704 -0.413 -2.786 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -4.412 -0.358 -3.148 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.621 -0.987 -3.662 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -6.196 -1.452 -4.847 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.972 -1.069 -3.326 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -8.402 -0.584 -2.086 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -7.479 0.012 -1.211 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -9.815 -0.664 -1.644 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -10.313 0.174 -0.907 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -10.533 -1.746 -2.080 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -10.041 -2.613 -2.279 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -11.427 -1.859 -1.612 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.827 -1.609 -4.255 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -9.748 -1.402 -4.001 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.553 3.105 0.146 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.711 1.975 1.254 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.416 1.851 1.985 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.150 2.539 0.067 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.500 2.629 -0.972 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 2.891 0.968 0.990 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.095 0.383 2.185 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.058 0.337 3.051 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.799 0.847 2.784 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.425 0.728 3.992 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.573 1.444 1.541 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.642 1.499 0.643 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 N LIG 1 6.011 -1.099 -0.613 0.00 0.00 -0.296 NA ATOM 40 C LIG 1 5.955 -0.320 0.656 0.00 0.00 +0.107 C ATOM 41 C LIG 1 5.328 1.092 0.515 0.00 0.00 +0.086 C ATOM 42 C LIG 1 5.548 1.962 1.754 0.00 0.00 +0.029 C ATOM 43 N LIG 1 3.921 1.020 0.033 0.00 0.00 -0.310 N ATOM 44 C LIG 1 3.699 -0.092 -0.934 0.00 0.00 +0.122 C ATOM 45 C LIG 1 5.018 -0.572 -1.583 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 7.394 -1.862 -2.571 0.00 0.00 +0.024 C ATOM 47 C LIG 1 7.375 -1.202 -1.179 0.00 0.00 +0.057 C BRANCH 47 48 ATOM 48 C LIG 1 8.221 -2.055 -0.249 0.00 0.00 +0.006 C ATOM 49 C LIG 1 9.202 -1.431 0.720 0.00 0.00 +0.005 C ATOM 50 C LIG 1 9.714 -2.187 -0.469 0.00 0.00 +0.005 C ENDBRANCH 47 48 ENDBRANCH 39 47 ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9