REMARK Name = BDB038012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.340 -1.927 -0.174 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.081 -2.194 0.026 0.00 0.00 +0.128 C ATOM 3 C LIG 1 -1.950 -1.539 -1.093 0.00 0.00 +0.091 C ATOM 4 N LIG 1 -1.502 -0.182 -1.529 0.00 0.00 -0.293 NA ATOM 5 C LIG 1 -2.616 0.739 -1.784 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -3.782 0.025 -2.497 0.00 0.00 +0.120 C ATOM 7 N LIG 1 -4.377 -1.019 -1.636 0.00 0.00 -0.327 N ATOM 8 C LIG 1 -0.472 0.386 -0.658 0.00 0.00 +0.104 C ATOM 9 C LIG 1 -3.442 -1.625 -0.652 0.00 0.00 +0.125 C ATOM 10 C LIG 1 0.744 -0.556 -0.496 0.00 0.00 +0.123 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -5.665 -0.829 -1.114 0.00 0.00 +0.031 A ATOM 12 C LIG 1 -6.215 0.439 -0.873 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -7.495 0.509 -0.353 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -8.304 1.673 -0.001 0.00 0.00 +0.255 C ATOM 15 N LIG 1 -9.489 1.196 0.494 0.00 0.00 -0.222 N ATOM 16 C LIG 1 -9.527 -0.170 0.462 0.00 0.00 +0.254 C ATOM 17 O LIG 1 -10.433 -0.916 0.774 0.00 0.00 -0.270 OA ATOM 18 O LIG 1 -7.931 2.824 -0.126 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 -8.238 -0.615 -0.063 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.745 -1.881 -0.280 0.00 0.00 +0.015 A ATOM 21 C LIG 1 -6.449 -1.975 -0.806 0.00 0.00 +0.024 A BRANCH 15 22 ATOM 22 C LIG 1 -10.598 2.062 0.870 0.00 0.00 +0.171 C ATOM 23 C LIG 1 -11.691 1.957 -0.197 0.00 0.00 +0.240 C ATOM 24 O LIG 1 -11.451 1.898 -1.402 0.00 0.00 -0.273 OA ATOM 25 N LIG 1 -12.983 1.952 0.258 0.00 0.00 -0.255 N ATOM 26 H LIG 1 -13.685 1.937 -0.471 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 -13.390 1.311 1.397 0.00 0.00 +0.219 C ATOM 28 O LIG 1 -14.559 0.960 1.534 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 -12.327 0.977 2.413 0.00 0.00 +0.098 C ATOM 30 C LIG 1 -11.109 1.879 2.300 0.00 0.00 +0.041 C ENDBRANCH 15 22 ENDBRANCH 7 11 BRANCH 1 36 ATOM 31 C LIG 1 3.479 -3.131 1.059 0.00 0.00 +0.147 A ATOM 32 C LIG 1 3.104 -4.275 1.748 0.00 0.00 +0.099 A ATOM 33 CL LIG 1 4.220 -5.289 2.576 0.00 0.00 -0.078 Cl ATOM 34 C LIG 1 1.762 -4.561 1.759 0.00 0.00 +0.137 A ATOM 35 N LIG 1 0.833 -3.801 1.147 0.00 0.00 -0.221 NA ATOM 36 C LIG 1 1.260 -2.713 0.489 0.00 0.00 +0.220 A ATOM 37 N LIG 1 2.558 -2.368 0.436 0.00 0.00 -0.198 NA BRANCH 31 38 ATOM 38 N LIG 1 4.857 -2.791 0.987 0.00 0.00 -0.298 N ATOM 39 H LIG 1 5.312 -3.003 1.869 0.00 0.00 +0.154 HD BRANCH 38 48 ATOM 40 C LIG 1 9.485 1.034 -0.204 0.00 0.00 +0.186 A ATOM 41 C LIG 1 8.896 1.681 -1.435 0.00 0.00 +0.293 A ATOM 42 O LIG 1 9.538 2.567 -2.003 0.00 0.00 -0.264 OA ATOM 43 N LIG 1 7.648 1.243 -1.871 0.00 0.00 -0.308 N ATOM 44 C LIG 1 7.082 1.853 -3.064 0.00 0.00 +0.152 C ATOM 45 C LIG 1 6.920 0.231 -1.181 0.00 0.00 +0.052 A ATOM 46 C LIG 1 7.473 -0.345 -0.032 0.00 0.00 +0.004 A ATOM 47 C LIG 1 6.769 -1.338 0.672 0.00 0.00 +0.033 A ATOM 48 C LIG 1 5.498 -1.766 0.263 0.00 0.00 +0.033 A ATOM 49 C LIG 1 4.976 -1.210 -0.906 0.00 0.00 +0.025 A ATOM 50 C LIG 1 5.668 -0.218 -1.613 0.00 0.00 +0.028 A ATOM 51 C LIG 1 8.790 0.081 0.437 0.00 0.00 +0.061 A BRANCH 40 52 ATOM 52 O LIG 1 10.732 1.503 0.157 0.00 0.00 -0.477 OA BRANCH 52 53 ATOM 53 C LIG 1 11.370 0.957 1.305 0.00 0.00 +0.324 C BRANCH 53 57 ATOM 54 C LIG 1 14.185 3.473 0.794 0.00 0.00 +0.128 C ATOM 55 N LIG 1 12.929 2.769 0.794 0.00 0.00 -0.316 N ATOM 56 H LIG 1 12.261 2.951 0.048 0.00 0.00 +0.148 HD ATOM 57 C LIG 1 12.729 1.621 1.529 0.00 0.00 +0.250 C ATOM 58 O LIG 1 13.549 1.168 2.325 0.00 0.00 -0.272 OA ENDBRANCH 53 57 ENDBRANCH 52 53 ENDBRANCH 40 52 ENDBRANCH 38 48 ENDBRANCH 31 38 ENDBRANCH 1 36 TORSDOF 8