REMARK Name = BDB038153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.134 3.851 1.686 0.00 0.00 +0.147 A ATOM 2 C LIG 1 3.175 4.931 2.558 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 4.600 5.421 3.388 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 2.004 5.628 2.716 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.859 5.308 2.088 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.872 4.241 1.276 0.00 0.00 +0.220 A ATOM 7 N LIG 1 1.982 3.508 1.069 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.290 3.886 0.607 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -1.554 4.509 1.024 0.00 0.00 +0.139 C ATOM 10 C LIG 1 -2.423 3.471 1.761 0.00 0.00 +0.133 C ATOM 11 C LIG 1 -3.747 4.075 2.209 0.00 0.00 +0.039 C ATOM 12 O LIG 1 -2.731 2.312 0.960 0.00 0.00 -0.367 OA ATOM 13 C LIG 1 -1.826 2.095 -0.146 0.00 0.00 +0.173 C ATOM 14 C LIG 1 -0.377 2.466 0.231 0.00 0.00 +0.143 C BRANCH 13 15 ATOM 15 C LIG 1 -1.906 0.621 -0.577 0.00 0.00 +0.262 C BRANCH 15 16 ATOM 16 O LIG 1 -3.087 0.368 -1.347 0.00 0.00 -0.489 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.221 -0.084 -0.735 0.00 0.00 +0.121 A ATOM 18 C LIG 1 -5.269 -0.363 -1.624 0.00 0.00 +0.059 A ATOM 19 C LIG 1 -6.463 -0.811 -1.095 0.00 0.00 +0.053 A ATOM 20 C LIG 1 -7.714 -1.178 -1.752 0.00 0.00 +0.255 C ATOM 21 N LIG 1 -8.598 -1.508 -0.760 0.00 0.00 -0.222 N ATOM 22 C LIG 1 -8.005 -1.462 0.473 0.00 0.00 +0.255 C ATOM 23 O LIG 1 -8.465 -1.762 1.558 0.00 0.00 -0.270 OA ATOM 24 O LIG 1 -7.886 -1.172 -2.955 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 -6.640 -0.986 0.263 0.00 0.00 +0.050 A ATOM 26 C LIG 1 -5.629 -0.728 1.165 0.00 0.00 +0.017 A ATOM 27 C LIG 1 -4.407 -0.270 0.650 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 28 C LIG 1 -9.918 -2.055 -1.033 0.00 0.00 +0.171 C ATOM 29 C LIG 1 -9.869 -3.584 -0.932 0.00 0.00 +0.240 C ATOM 30 O LIG 1 -8.841 -4.246 -1.046 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 -11.086 -4.208 -0.771 0.00 0.00 -0.255 N ATOM 32 H LIG 1 -11.061 -5.218 -0.715 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 -12.303 -3.626 -0.510 0.00 0.00 +0.219 C ATOM 34 O LIG 1 -13.301 -4.311 -0.304 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -12.355 -2.116 -0.551 0.00 0.00 +0.098 C ATOM 36 C LIG 1 -11.024 -1.506 -0.135 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 6 8 BRANCH 1 37 ATOM 37 N LIG 1 4.316 3.082 1.510 0.00 0.00 -0.298 N ATOM 38 H LIG 1 5.135 3.661 1.677 0.00 0.00 +0.154 HD BRANCH 37 46 ATOM 39 C LIG 1 8.118 -1.060 -0.860 0.00 0.00 +0.186 A ATOM 40 C LIG 1 7.092 -1.912 -1.567 0.00 0.00 +0.294 A ATOM 41 O LIG 1 7.464 -2.979 -2.059 0.00 0.00 -0.264 OA ATOM 42 N LIG 1 5.771 -1.448 -1.638 0.00 0.00 -0.303 N ATOM 43 C LIG 1 5.350 -0.318 -0.857 0.00 0.00 +0.053 A ATOM 44 C LIG 1 6.311 0.424 -0.162 0.00 0.00 +0.004 A ATOM 45 C LIG 1 5.940 1.548 0.600 0.00 0.00 +0.033 A ATOM 46 C LIG 1 4.609 1.975 0.692 0.00 0.00 +0.033 A ATOM 47 C LIG 1 3.653 1.197 0.047 0.00 0.00 +0.025 A ATOM 48 C LIG 1 4.013 0.077 -0.722 0.00 0.00 +0.028 A ATOM 49 C LIG 1 7.718 0.042 -0.210 0.00 0.00 +0.061 A BRANCH 42 50 ATOM 50 C LIG 1 4.793 -2.222 -2.436 0.00 0.00 +0.085 C ATOM 51 C LIG 1 5.262 -2.506 -3.872 0.00 0.00 +0.030 C ATOM 52 C LIG 1 4.374 -3.509 -1.722 0.00 0.00 +0.030 C ENDBRANCH 42 50 BRANCH 39 53 ATOM 53 O LIG 1 9.420 -1.518 -0.945 0.00 0.00 -0.477 OA BRANCH 53 54 ATOM 54 C LIG 1 10.432 -0.909 -0.163 0.00 0.00 +0.324 C BRANCH 54 58 ATOM 55 C LIG 1 10.233 -3.640 1.014 0.00 0.00 +0.128 C ATOM 56 N LIG 1 10.337 -2.439 1.811 0.00 0.00 -0.316 N ATOM 57 H LIG 1 10.192 -2.513 2.811 0.00 0.00 +0.148 HD ATOM 58 C LIG 1 10.329 -1.153 1.346 0.00 0.00 +0.250 C ATOM 59 O LIG 1 10.262 -0.219 2.148 0.00 0.00 -0.272 OA ENDBRANCH 54 58 ENDBRANCH 53 54 ENDBRANCH 39 53 ENDBRANCH 37 46 ENDBRANCH 1 37 TORSDOF 11