REMARK Name = BDB038100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.879 -1.589 -0.652 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.720 -0.524 0.336 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -1.079 0.702 -0.319 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.241 0.330 -1.002 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.050 -0.841 -1.974 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -0.633 -2.026 -1.283 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.241 -0.948 -1.713 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.357 -1.706 -2.865 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.771 -1.810 -3.835 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.222 -2.387 -3.230 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.069 -2.353 -2.531 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.028 -1.593 -1.425 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.083 -0.868 -1.019 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.301 -0.187 -1.174 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -5.866 0.292 -0.382 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 -11.236 -2.041 0.936 0.00 0.00 -0.305 N ATOM 17 C LIG 1 -9.986 -1.624 0.387 0.00 0.00 +0.052 A ATOM 18 C LIG 1 -9.832 -0.291 -0.014 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -8.612 0.157 -0.547 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -7.533 -0.716 -0.713 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -7.680 -2.039 -0.292 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -10.943 0.648 0.120 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -12.135 0.264 0.606 0.00 0.00 +0.186 A ATOM 24 C LIG 1 -8.895 -2.491 0.238 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -12.325 -1.171 1.040 0.00 0.00 +0.294 A ATOM 26 O LIG 1 -13.418 -1.526 1.487 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 -11.866 -4.329 0.216 0.00 0.00 +0.027 C ATOM 28 C LIG 1 -11.445 -3.424 1.364 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 -13.242 1.076 0.759 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 -13.126 2.476 0.588 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 -13.163 2.982 -0.860 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -13.189 4.336 -1.063 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -13.284 4.590 -2.041 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 -13.364 5.360 -0.063 0.00 0.00 +0.128 C ATOM 35 O LIG 1 -13.152 2.242 -1.843 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 O LIG 1 1.201 -0.072 -0.018 0.00 0.00 -0.371 OA BRANCH 36 37 ATOM 37 C LIG 1 2.008 0.967 0.582 0.00 0.00 +0.147 C ATOM 38 C LIG 1 3.059 0.471 1.602 0.00 0.00 +0.117 C ATOM 39 N LIG 1 4.019 1.455 1.044 0.00 0.00 -0.291 NA ATOM 40 C LIG 1 3.236 1.465 -0.217 0.00 0.00 +0.117 C BRANCH 39 41 ATOM 41 C LIG 1 5.338 0.839 0.831 0.00 0.00 +0.091 C ATOM 42 C LIG 1 6.069 0.629 2.169 0.00 0.00 +0.125 C ATOM 43 N LIG 1 7.207 1.283 1.575 0.00 0.00 -0.327 N ATOM 44 C LIG 1 6.392 1.929 0.574 0.00 0.00 +0.125 C BRANCH 43 45 ATOM 45 C LIG 1 8.528 0.804 1.438 0.00 0.00 +0.031 A ATOM 46 C LIG 1 9.399 1.384 0.503 0.00 0.00 +0.037 A ATOM 47 C LIG 1 10.683 0.882 0.409 0.00 0.00 +0.051 A ATOM 48 C LIG 1 11.795 1.285 -0.447 0.00 0.00 +0.255 C ATOM 49 N LIG 1 12.846 0.464 -0.141 0.00 0.00 -0.222 N ATOM 50 C LIG 1 12.511 -0.433 0.834 0.00 0.00 +0.254 C ATOM 51 O LIG 1 13.183 -1.324 1.317 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 11.749 2.209 -1.237 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 11.126 -0.158 1.201 0.00 0.00 +0.050 A ATOM 54 C LIG 1 10.313 -0.747 2.144 0.00 0.00 +0.015 A ATOM 55 C LIG 1 9.009 -0.246 2.263 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 14.138 0.539 -0.808 0.00 0.00 +0.171 C ATOM 57 C LIG 1 14.394 -0.770 -1.554 0.00 0.00 +0.240 C ATOM 58 O LIG 1 13.599 -1.235 -2.370 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 15.546 -1.448 -1.243 0.00 0.00 -0.255 N ATOM 60 H LIG 1 15.690 -2.312 -1.749 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 16.317 -1.309 -0.120 0.00 0.00 +0.219 C ATOM 62 O LIG 1 17.192 -2.131 0.143 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 16.003 -0.153 0.796 0.00 0.00 +0.098 C ATOM 64 C LIG 1 15.298 0.983 0.079 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 43 45 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 12