REMARK Name = BDB038199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.492 -1.687 2.166 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.191 -2.193 2.576 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.089 -1.650 1.675 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.414 -1.956 0.211 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -1.834 -1.518 -0.178 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -2.592 -0.864 0.974 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.932 -2.271 3.017 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.818 -3.271 3.974 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -7.171 -3.978 4.770 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.544 -3.669 4.287 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.443 -3.148 3.716 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.614 -2.205 2.775 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.832 -1.761 2.417 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.238 -1.835 2.652 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.859 -1.906 3.454 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -11.360 1.954 0.205 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.514 2.502 -0.914 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -11.030 3.327 -1.676 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.194 2.046 -1.050 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.660 1.059 -0.153 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -9.464 0.579 0.890 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.969 -0.370 1.809 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -7.661 -0.863 1.726 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.891 -0.426 0.655 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.373 0.526 -0.259 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -10.838 1.047 1.040 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.410 2.629 -2.161 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -8.123 1.638 -3.292 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -7.188 3.438 -1.714 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -12.652 2.452 0.257 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -13.613 1.817 1.086 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -14.524 -0.793 -1.524 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -14.199 0.423 -0.824 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.778 1.185 -1.348 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -14.070 0.460 0.549 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -14.323 -0.487 1.289 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 O LIG 1 0.516 -1.310 -0.670 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 1.894 -1.738 -0.600 0.00 0.00 +0.120 C ATOM 39 C LIG 1 2.882 -0.691 -0.034 0.00 0.00 +0.038 C ATOM 40 C LIG 1 3.923 -1.157 -1.102 0.00 0.00 -0.022 C ATOM 41 C LIG 1 4.858 -2.261 -0.577 0.00 0.00 +0.026 C ATOM 42 C LIG 1 6.195 -2.261 -1.318 0.00 0.00 +0.105 C ATOM 43 N LIG 1 6.856 -0.962 -1.151 0.00 0.00 -0.330 N ATOM 44 C LIG 1 6.011 0.239 -1.113 0.00 0.00 +0.105 C ATOM 45 C LIG 1 4.678 -0.026 -1.809 0.00 0.00 +0.026 C ATOM 46 C LIG 1 2.694 -1.663 -1.922 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 47 C LIG 1 8.242 -0.857 -1.102 0.00 0.00 +0.030 A ATOM 48 C LIG 1 8.869 0.271 -0.530 0.00 0.00 +0.029 A ATOM 49 C LIG 1 10.254 0.346 -0.474 0.00 0.00 -0.016 A ATOM 50 C LIG 1 11.126 1.429 0.065 0.00 0.00 +0.144 C ATOM 51 N LIG 1 12.460 0.860 -0.075 0.00 0.00 -0.282 N ATOM 52 C LIG 1 12.443 -0.346 -0.762 0.00 0.00 +0.248 C ATOM 53 O LIG 1 13.392 -1.018 -1.119 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 11.033 -0.687 -0.978 0.00 0.00 +0.042 A ATOM 55 C LIG 1 10.481 -1.804 -1.562 0.00 0.00 +0.015 A ATOM 56 C LIG 1 9.083 -1.877 -1.618 0.00 0.00 +0.024 A BRANCH 51 57 ATOM 57 C LIG 1 13.686 1.625 0.118 0.00 0.00 +0.163 C ATOM 58 C LIG 1 13.889 2.682 -0.982 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.236 2.735 -2.023 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 14.874 3.609 -0.731 0.00 0.00 -0.255 N ATOM 61 H LIG 1 14.976 4.312 -1.452 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 15.278 4.014 0.516 0.00 0.00 +0.219 C ATOM 63 O LIG 1 15.791 5.114 0.695 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 15.059 3.033 1.643 0.00 0.00 +0.098 C ATOM 65 C LIG 1 13.733 2.308 1.481 0.00 0.00 +0.041 C ENDBRANCH 51 57 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11