REMARK Name = BDB038009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.772 -0.745 0.707 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -2.045 -0.928 -0.011 0.00 0.00 +0.130 C ATOM 3 C LIG 1 -2.821 -2.160 0.557 0.00 0.00 +0.111 C ATOM 4 N LIG 1 -2.048 -3.444 0.521 0.00 0.00 -0.296 NA ATOM 5 C LIG 1 -2.344 -4.265 1.699 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -0.595 -3.196 0.407 0.00 0.00 +0.103 C ATOM 7 C LIG 1 -0.097 -1.959 1.182 0.00 0.00 +0.123 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 2.112 1.340 0.302 0.00 0.00 +0.147 A ATOM 9 C LIG 1 1.662 2.355 -0.518 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 2.606 3.702 -1.010 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 0.343 2.256 -0.890 0.00 0.00 +0.137 A ATOM 12 N LIG 1 -0.478 1.251 -0.510 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 0.031 0.304 0.290 0.00 0.00 +0.220 A ATOM 14 N LIG 1 1.302 0.347 0.722 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 3.430 1.244 0.790 0.00 0.00 -0.298 N ATOM 16 H LIG 1 3.353 0.558 1.544 0.00 0.00 +0.154 HD BRANCH 15 25 ATOM 17 C LIG 1 9.234 -0.547 0.252 0.00 0.00 +0.186 A ATOM 18 C LIG 1 9.303 -0.653 -1.247 0.00 0.00 +0.293 A ATOM 19 O LIG 1 10.349 -1.040 -1.773 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 8.163 -0.297 -1.965 0.00 0.00 -0.308 N ATOM 21 C LIG 1 8.210 -0.383 -3.416 0.00 0.00 +0.152 C ATOM 22 C LIG 1 6.954 0.101 -1.315 0.00 0.00 +0.052 A ATOM 23 C LIG 1 6.928 0.196 0.083 0.00 0.00 +0.004 A ATOM 24 C LIG 1 5.760 0.602 0.746 0.00 0.00 +0.033 A ATOM 25 C LIG 1 4.580 0.876 0.042 0.00 0.00 +0.033 A ATOM 26 C LIG 1 4.613 0.784 -1.350 0.00 0.00 +0.025 A ATOM 27 C LIG 1 5.786 0.404 -2.021 0.00 0.00 +0.028 A ATOM 28 C LIG 1 8.110 -0.151 0.857 0.00 0.00 +0.061 A BRANCH 17 29 ATOM 29 O LIG 1 10.327 -0.928 1.020 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 11.432 -0.040 0.871 0.00 0.00 +0.324 C BRANCH 30 34 ATOM 31 C LIG 1 13.856 1.571 1.374 0.00 0.00 +0.128 C ATOM 32 N LIG 1 12.646 1.717 2.146 0.00 0.00 -0.316 N ATOM 33 H LIG 1 12.648 2.309 2.970 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 11.498 0.981 2.014 0.00 0.00 +0.250 C ATOM 35 O LIG 1 10.575 1.178 2.806 0.00 0.00 -0.272 OA ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 15 25 ENDBRANCH 8 15 ENDBRANCH 1 13 BRANCH 3 36 ATOM 36 C LIG 1 -4.145 -2.348 -0.214 0.00 0.00 +0.249 C BRANCH 36 37 ATOM 37 O LIG 1 -5.002 -1.207 -0.082 0.00 0.00 -0.490 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.011 -1.268 0.828 0.00 0.00 +0.133 A ATOM 39 C LIG 1 -7.117 -0.460 0.625 0.00 0.00 +0.091 A ATOM 40 C LIG 1 -7.471 0.448 -0.473 0.00 0.00 +0.258 C ATOM 41 N LIG 1 -8.684 1.003 -0.153 0.00 0.00 -0.222 N ATOM 42 C LIG 1 -9.179 0.488 1.013 0.00 0.00 +0.255 C ATOM 43 O LIG 1 -10.249 0.693 1.552 0.00 0.00 -0.270 OA ATOM 44 O LIG 1 -6.807 0.652 -1.471 0.00 0.00 -0.269 OA ATOM 45 C LIG 1 -8.171 -0.434 1.524 0.00 0.00 +0.053 A ATOM 46 C LIG 1 -8.190 -1.204 2.671 0.00 0.00 +0.014 A ATOM 47 C LIG 1 -7.083 -2.022 2.901 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -6.004 -2.051 1.992 0.00 0.00 +0.046 A BRANCH 41 49 ATOM 49 C LIG 1 -9.441 1.829 -1.081 0.00 0.00 +0.171 C ATOM 50 C LIG 1 -10.501 0.959 -1.768 0.00 0.00 +0.240 C ATOM 51 O LIG 1 -10.409 -0.260 -1.902 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 -11.572 1.637 -2.308 0.00 0.00 -0.255 N ATOM 53 H LIG 1 -12.266 1.066 -2.775 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 -11.850 2.979 -2.228 0.00 0.00 +0.219 C ATOM 55 O LIG 1 -12.848 3.451 -2.768 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 -10.831 3.841 -1.516 0.00 0.00 +0.098 C ATOM 57 C LIG 1 -10.095 3.050 -0.442 0.00 0.00 +0.041 C ENDBRANCH 41 49 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 3 36 TORSDOF 10