REMARK Name = BDB023779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.844 -1.815 -0.021 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.650 -1.193 0.894 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.841 -0.875 0.267 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.861 -0.173 1.025 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.440 0.096 2.315 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.243 0.743 3.317 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -4.229 1.165 4.367 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.118 0.121 4.264 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.201 -0.294 2.826 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.953 0.147 0.570 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -3.758 -1.331 -1.075 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.279 -0.930 2.173 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -2.507 -1.907 -1.223 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -4.729 -1.256 -2.148 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.434 -0.599 -3.344 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -3.235 -0.026 -3.536 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.388 -0.524 -4.350 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -5.107 0.108 -5.501 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -6.650 -1.101 -4.193 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -6.966 -1.772 -3.005 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -5.995 -1.841 -1.987 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -8.274 -2.442 -2.740 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -8.450 -3.132 -1.743 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -9.275 -2.270 -3.650 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -9.118 -1.761 -4.513 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -10.148 -2.757 -3.507 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -7.545 -0.992 -5.230 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -7.104 -0.486 -5.942 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -0.487 -2.275 0.232 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.217 0.084 0.000 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.737 0.231 -0.325 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.547 -1.179 0.461 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.626 -1.474 0.978 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 3.045 2.494 0.495 0.00 0.00 +0.126 A ATOM 35 N LIG 1 2.456 3.651 0.120 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 1.163 3.621 -0.264 0.00 0.00 +0.235 A ATOM 37 F LIG 1 0.618 4.796 -0.620 0.00 0.00 -0.182 F ATOM 38 C LIG 1 0.391 2.474 -0.309 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 -1.264 2.545 -0.804 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 0.993 1.270 0.058 0.00 0.00 +0.060 A ATOM 41 C LIG 1 2.334 1.294 0.449 0.00 0.00 +0.068 A BRANCH 34 44 ATOM 42 C LIG 1 4.282 1.175 2.990 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.072 1.631 1.766 0.00 0.00 +0.086 C ATOM 44 N LIG 1 4.368 2.585 0.888 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.220 3.142 -0.192 0.00 0.00 +0.122 C ATOM 46 C LIG 1 6.515 2.312 -0.416 0.00 0.00 +0.103 C ATOM 47 N LIG 1 6.273 0.858 -0.356 0.00 0.00 -0.299 NA ATOM 48 C LIG 1 5.714 0.465 0.963 0.00 0.00 +0.106 C BRANCH 47 49 ATOM 49 C LIG 1 7.466 0.093 -0.722 0.00 0.00 +0.088 C BRANCH 49 50 ATOM 50 C LIG 1 7.125 -1.357 -0.925 0.00 0.00 +0.003 C ATOM 51 C LIG 1 6.305 -1.794 -2.114 0.00 0.00 +0.005 C ATOM 52 C LIG 1 7.764 -2.145 -2.042 0.00 0.00 +0.005 C ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 34 44 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 9