REMARK Name = BDB038159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.124 1.252 -2.485 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.290 1.450 -2.813 0.00 0.00 +0.123 C ATOM 3 C LIG 1 1.206 1.073 -1.626 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.879 1.709 -0.331 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 -0.431 2.400 -0.388 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -1.516 1.565 -1.104 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.725 -1.126 -3.161 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.127 -1.958 -4.097 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -3.931 -3.292 -4.826 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -1.838 -1.645 -4.450 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.158 -0.602 -3.937 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.781 0.157 -3.024 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.045 -0.089 -2.628 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.055 -1.412 -2.747 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.577 -1.812 -3.523 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.477 0.036 -0.335 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.986 0.941 0.769 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.829 1.526 1.451 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.606 1.054 0.982 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.669 0.449 0.074 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.152 -0.358 -0.964 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.268 -0.965 -1.879 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -5.884 -0.763 -1.813 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.408 0.014 -0.762 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.281 0.623 0.157 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.585 -0.578 -1.126 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.139 1.911 2.097 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -8.748 1.538 3.457 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.336 3.397 1.786 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.852 -0.085 -0.422 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.427 -0.922 -1.414 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -12.419 -4.019 0.785 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -12.563 -2.685 0.262 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -12.500 -1.901 0.905 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -12.347 -2.409 -1.072 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -12.143 -3.269 -1.924 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 1.915 2.594 0.216 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 3.158 1.911 0.840 0.00 0.00 +0.006 C ATOM 39 C LIG 1 2.792 0.702 1.724 0.00 0.00 +0.024 C ATOM 40 C LIG 1 4.041 -0.036 2.214 0.00 0.00 +0.105 C ATOM 41 N LIG 1 4.929 -0.413 1.097 0.00 0.00 -0.330 N ATOM 42 C LIG 1 4.561 0.079 -0.234 0.00 0.00 +0.105 C ATOM 43 C LIG 1 4.275 1.576 -0.170 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 6.254 -0.707 1.429 0.00 0.00 +0.030 A ATOM 45 C LIG 1 7.348 -0.221 0.686 0.00 0.00 +0.029 A ATOM 46 C LIG 1 8.643 -0.557 1.058 0.00 0.00 -0.016 A ATOM 47 C LIG 1 9.941 -0.179 0.428 0.00 0.00 +0.144 C ATOM 48 N LIG 1 10.919 -0.780 1.327 0.00 0.00 -0.282 N ATOM 49 C LIG 1 10.316 -1.561 2.304 0.00 0.00 +0.248 C ATOM 50 O LIG 1 10.855 -2.267 3.135 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 8.868 -1.376 2.158 0.00 0.00 +0.042 A ATOM 52 C LIG 1 7.841 -1.886 2.919 0.00 0.00 +0.015 A ATOM 53 C LIG 1 6.536 -1.542 2.545 0.00 0.00 +0.024 A BRANCH 48 54 ATOM 54 C LIG 1 12.335 -0.904 1.008 0.00 0.00 +0.163 C ATOM 55 C LIG 1 12.591 -1.892 -0.144 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.744 -2.642 -0.621 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.872 -1.884 -0.645 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.021 -2.522 -1.415 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 14.716 -0.803 -0.638 0.00 0.00 +0.219 C ATOM 60 O LIG 1 15.631 -0.706 -1.450 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.466 0.240 0.427 0.00 0.00 +0.098 C ATOM 62 C LIG 1 12.976 0.438 0.661 0.00 0.00 +0.041 C ENDBRANCH 48 54 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11