REMARK Name = BDB038098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.264 -1.596 0.423 0.00 0.00 +0.060 C ATOM 2 C LIG 1 -0.453 -2.560 1.609 0.00 0.00 +0.038 C ATOM 3 C LIG 1 0.455 -2.131 2.771 0.00 0.00 +0.109 C ATOM 4 N LIG 1 1.744 -1.672 2.269 0.00 0.00 -0.299 N ATOM 5 C LIG 1 2.183 -2.149 0.970 0.00 0.00 +0.109 C ATOM 6 C LIG 1 1.194 -1.670 -0.101 0.00 0.00 +0.038 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.670 -1.204 3.179 0.00 0.00 +0.220 A ATOM 8 N LIG 1 3.906 -0.896 2.749 0.00 0.00 -0.198 NA ATOM 9 C LIG 1 4.808 -0.374 3.607 0.00 0.00 +0.147 A ATOM 10 C LIG 1 4.472 -0.149 4.934 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 5.566 0.509 6.089 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 3.195 -0.496 5.302 0.00 0.00 +0.137 A ATOM 13 N LIG 1 2.289 -1.022 4.452 0.00 0.00 -0.221 NA BRANCH 9 14 ATOM 14 N LIG 1 6.100 -0.003 3.147 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.796 -0.200 3.862 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.636 -0.003 1.844 0.00 0.00 +0.033 A ATOM 17 C LIG 1 8.029 0.022 1.683 0.00 0.00 +0.033 A ATOM 18 C LIG 1 8.623 0.073 0.410 0.00 0.00 +0.004 A ATOM 19 C LIG 1 10.078 0.109 0.293 0.00 0.00 +0.061 A ATOM 20 C LIG 1 10.686 0.175 -0.905 0.00 0.00 +0.186 A ATOM 21 C LIG 1 9.843 0.194 -2.162 0.00 0.00 +0.293 A ATOM 22 N LIG 1 8.458 0.150 -2.019 0.00 0.00 -0.308 N ATOM 23 C LIG 1 7.641 0.171 -3.226 0.00 0.00 +0.152 C ATOM 24 O LIG 1 10.404 0.258 -3.259 0.00 0.00 -0.264 OA ATOM 25 C LIG 1 7.827 0.109 -0.740 0.00 0.00 +0.052 A ATOM 26 C LIG 1 6.436 0.119 -0.586 0.00 0.00 +0.028 A ATOM 27 C LIG 1 5.854 0.080 0.690 0.00 0.00 +0.025 A BRANCH 20 28 ATOM 28 O LIG 1 12.050 0.242 -1.116 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.922 0.379 -0.009 0.00 0.00 +0.324 C BRANCH 29 30 ATOM 30 C LIG 1 12.851 1.718 0.736 0.00 0.00 +0.250 C ATOM 31 N LIG 1 13.030 2.881 0.042 0.00 0.00 -0.316 N ATOM 32 H LIG 1 12.902 3.712 0.601 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.154 3.038 -1.391 0.00 0.00 +0.128 C ATOM 34 O LIG 1 12.660 1.767 1.953 0.00 0.00 -0.272 OA ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 20 28 ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 N LIG 1 -1.221 -1.743 -0.693 0.00 0.00 -0.297 NA BRANCH 35 36 ATOM 36 C LIG 1 -2.515 -1.019 -0.569 0.00 0.00 +0.060 C ATOM 37 C LIG 1 -2.793 -0.186 0.701 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -4.244 0.323 0.699 0.00 0.00 +0.106 C ATOM 39 N LIG 1 -4.686 0.642 -0.663 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -3.625 1.072 -1.574 0.00 0.00 +0.106 C ATOM 41 C LIG 1 -2.654 -0.088 -1.805 0.00 0.00 +0.038 C BRANCH 39 42 ATOM 42 C LIG 1 -6.029 0.830 -0.954 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -6.985 1.036 0.061 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -8.316 1.178 -0.288 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -9.499 1.384 0.546 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -10.569 1.463 -0.302 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -10.191 1.263 -1.600 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -10.883 1.195 -2.598 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -9.482 1.428 1.762 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -8.739 1.112 -1.597 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -7.857 0.904 -2.631 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -6.503 0.762 -2.294 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -11.943 1.613 0.159 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -12.604 2.775 -0.582 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -12.160 3.922 -0.543 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -13.696 2.476 -1.356 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -14.100 3.257 -1.855 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -14.103 1.241 -1.792 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -14.973 1.137 -2.655 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -13.398 0.039 -1.211 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -12.773 0.332 0.142 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 BRANCH 35 63 ATOM 62 C LIG 1 -1.917 -3.265 -2.564 0.00 0.00 +0.020 C ATOM 63 C LIG 1 -1.387 -3.140 -1.140 0.00 0.00 +0.081 C ENDBRANCH 35 63 ENDBRANCH 1 35 TORSDOF 11