REMARK Name = BDB031199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.222 -0.525 1.448 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -0.650 -0.472 0.343 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.123 -0.087 -0.893 0.00 0.00 +0.032 A ATOM 4 C LIG 1 1.239 0.247 -1.059 0.00 0.00 -0.027 A ATOM 5 C LIG 1 1.682 0.675 -2.431 0.00 0.00 +0.046 C ATOM 6 C LIG 1 2.110 0.161 0.041 0.00 0.00 +0.036 A ATOM 7 C LIG 1 1.575 -0.212 1.288 0.00 0.00 +0.071 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 3.481 0.436 0.012 0.00 0.00 -0.329 N ATOM 9 C LIG 1 3.810 1.842 0.292 0.00 0.00 +0.106 C ATOM 10 C LIG 1 5.292 2.127 0.020 0.00 0.00 +0.038 C ATOM 11 C LIG 1 6.151 0.902 0.383 0.00 0.00 +0.060 C ATOM 12 C LIG 1 5.750 -0.317 -0.472 0.00 0.00 +0.038 C ATOM 13 C LIG 1 4.306 -0.235 -0.984 0.00 0.00 +0.106 C BRANCH 11 14 ATOM 14 N LIG 1 7.586 1.222 0.451 0.00 0.00 -0.297 NA ATOM 15 C LIG 1 8.415 0.205 1.118 0.00 0.00 +0.100 C ATOM 16 C LIG 1 9.061 -0.848 0.189 0.00 0.00 +0.099 C ATOM 17 N LIG 1 9.821 -0.228 -0.909 0.00 0.00 -0.303 NA ATOM 18 C LIG 1 10.395 -1.242 -1.788 0.00 0.00 +0.105 C ATOM 19 C LIG 1 8.958 0.698 -1.660 0.00 0.00 +0.099 C ATOM 20 C LIG 1 8.248 1.736 -0.756 0.00 0.00 +0.100 C ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 22 ATOM 21 C LIG 1 0.476 -0.954 3.782 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -0.364 -0.904 2.636 0.00 0.00 -0.493 OA ENDBRANCH 1 22 BRANCH 2 23 ATOM 23 N LIG 1 -1.999 -0.803 0.545 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -2.215 -1.058 1.502 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.127 -0.862 -0.256 0.00 0.00 +0.221 A ATOM 26 N LIG 1 -4.258 -1.228 0.371 0.00 0.00 -0.198 NA ATOM 27 C LIG 1 -5.420 -1.285 -0.319 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -5.449 -1.037 -1.684 0.00 0.00 +0.099 A ATOM 29 CL LIG 1 -6.815 -1.170 -2.713 0.00 0.00 -0.078 Cl ATOM 30 C LIG 1 -4.245 -0.673 -2.245 0.00 0.00 +0.137 A ATOM 31 N LIG 1 -3.090 -0.571 -1.560 0.00 0.00 -0.221 NA BRANCH 27 32 ATOM 32 N LIG 1 -6.519 -1.717 0.461 0.00 0.00 -0.298 N ATOM 33 H LIG 1 -6.495 -2.735 0.394 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -7.867 -1.296 0.333 0.00 0.00 +0.043 A ATOM 35 C LIG 1 -8.309 -0.020 0.719 0.00 0.00 +0.033 A ATOM 36 C LIG 1 -9.657 0.327 0.470 0.00 0.00 +0.016 A ATOM 37 C LIG 1 -10.565 -0.564 -0.112 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -11.978 -0.142 -0.383 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -10.119 -1.832 -0.470 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -8.791 -2.194 -0.241 0.00 0.00 +0.024 A BRANCH 35 41 ATOM 41 P LIG 1 -7.359 1.190 1.610 0.00 0.00 +0.112 P ATOM 42 O LIG 1 -8.201 2.267 2.264 0.00 0.00 -0.317 OA ATOM 43 C LIG 1 -6.347 0.435 2.885 0.00 0.00 +0.086 C ATOM 44 C LIG 1 -6.183 2.005 0.528 0.00 0.00 +0.086 C ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 23 25 ENDBRANCH 2 23 TORSDOF 8