REMARK Name = BDB023823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.244 0.817 0.703 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -3.090 -0.436 1.345 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.020 -0.333 2.216 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.496 -1.293 3.023 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -2.138 -2.416 2.915 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -1.855 -3.660 3.704 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -2.563 -4.734 2.881 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.721 -3.998 2.226 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -3.221 -2.660 2.068 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -1.532 0.944 2.133 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.797 -1.698 1.256 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -4.793 -1.885 0.565 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.273 1.658 1.222 0.00 0.00 +0.097 A ENDROOT BRANCH 1 19 ATOM 14 C LIG 1 -4.065 0.810 -1.649 0.00 0.00 +0.173 A ATOM 15 C LIG 1 -4.965 1.291 -2.611 0.00 0.00 +0.205 A ATOM 16 C LIG 1 -6.040 2.103 -2.232 0.00 0.00 +0.175 A ATOM 17 C LIG 1 -6.175 2.505 -0.904 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.241 2.085 0.052 0.00 0.00 +0.029 A ATOM 19 C LIG 1 -4.185 1.240 -0.315 0.00 0.00 +0.031 A BRANCH 17 20 ATOM 20 C LIG 1 -7.274 3.394 -0.476 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -7.472 4.490 -0.980 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.047 2.920 0.549 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.883 3.452 0.753 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.040 1.940 0.797 0.00 0.00 +0.145 HD ENDBRANCH 17 20 BRANCH 14 26 ATOM 25 C LIG 1 -3.498 -1.275 -2.498 0.00 0.00 +0.277 C ATOM 26 O LIG 1 -3.029 -0.032 -1.974 0.00 0.00 -0.491 OA ENDBRANCH 14 26 BRANCH 15 27 ATOM 27 O LIG 1 -4.872 0.970 -3.946 0.00 0.00 -0.488 OA ATOM 28 C LIG 1 -3.776 1.671 -4.545 0.00 0.00 +0.277 C ENDBRANCH 15 27 BRANCH 16 29 ATOM 29 O LIG 1 -6.958 2.470 -3.178 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -6.676 2.050 -4.013 0.00 0.00 +0.292 HD ENDBRANCH 16 29 ENDBRANCH 1 19 BRANCH 10 31 ATOM 31 C LIG 1 -0.409 1.461 2.897 0.00 0.00 +0.219 C BRANCH 31 32 ATOM 32 C LIG 1 0.919 1.251 2.194 0.00 0.00 +0.237 C ATOM 33 N LIG 1 1.196 -0.068 1.871 0.00 0.00 -0.283 N ATOM 34 H LIG 1 0.501 -0.763 2.154 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 1.673 2.203 2.004 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 2.321 -0.576 1.171 0.00 0.00 +0.060 A ATOM 37 C LIG 1 2.415 -1.952 0.949 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 1.198 -3.049 1.492 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 3.525 -2.430 0.269 0.00 0.00 +0.235 A ATOM 40 F LIG 1 3.642 -3.750 0.049 0.00 0.00 -0.182 F ATOM 41 N LIG 1 4.527 -1.656 -0.200 0.00 0.00 -0.203 NA ATOM 42 C LIG 1 4.434 -0.328 -0.004 0.00 0.00 +0.126 A ATOM 43 C LIG 1 3.345 0.234 0.675 0.00 0.00 +0.068 A BRANCH 42 44 ATOM 44 N LIG 1 5.448 0.536 -0.482 0.00 0.00 -0.310 N ATOM 45 C LIG 1 6.251 -0.028 -1.607 0.00 0.00 +0.086 C ATOM 46 C LIG 1 5.383 -0.193 -2.864 0.00 0.00 +0.029 C ATOM 47 C LIG 1 7.427 0.933 -1.970 0.00 0.00 +0.106 C ATOM 48 N LIG 1 8.294 1.352 -0.848 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 9.132 0.253 -0.372 0.00 0.00 +0.105 C ATOM 50 C LIG 1 7.434 1.895 0.222 0.00 0.00 +0.103 C ATOM 51 C LIG 1 6.279 0.973 0.668 0.00 0.00 +0.122 C ENDBRANCH 42 44 ENDBRANCH 33 36 ENDBRANCH 31 32 ENDBRANCH 10 31 TORSDOF 9