REMARK Name = BDB038178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.131 -0.589 2.851 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.814 -0.219 3.350 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.739 -0.550 2.322 0.00 0.00 +0.050 C ATOM 4 C LIG 1 1.134 -0.117 0.904 0.00 0.00 +0.122 C ATOM 5 C LIG 1 2.419 0.713 0.882 0.00 0.00 +0.050 C ATOM 6 C LIG 1 3.555 -0.057 1.555 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.535 -3.212 3.284 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.861 -4.089 4.123 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.551 -5.550 4.716 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.594 -3.717 4.494 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.008 -2.575 4.091 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.703 -1.774 3.267 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.945 -2.078 2.846 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.857 -3.547 2.874 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.346 -3.989 3.646 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 8.480 0.071 -1.821 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.974 -0.037 -1.643 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.695 0.630 -2.391 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 10.476 -0.880 -0.638 0.00 0.00 -0.303 N ATOM 20 C LIG 1 9.589 -1.583 0.246 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.205 -1.433 0.082 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.294 -2.074 0.946 0.00 0.00 +0.033 A ATOM 23 C LIG 1 7.729 -2.866 2.004 0.00 0.00 +0.033 A ATOM 24 C LIG 1 9.107 -3.054 2.137 0.00 0.00 +0.025 A ATOM 25 C LIG 1 10.019 -2.416 1.282 0.00 0.00 +0.028 A ATOM 26 C LIG 1 7.672 -0.606 -0.993 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 11.949 -0.955 -0.526 0.00 0.00 +0.085 C ATOM 28 C LIG 1 12.507 -0.352 0.767 0.00 0.00 +0.030 C ATOM 29 C LIG 1 12.528 -2.330 -0.875 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 8.068 0.906 -2.847 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 6.680 1.112 -3.064 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 6.345 3.845 -0.451 0.00 0.00 +0.128 C ATOM 33 N LIG 1 6.768 3.030 -1.561 0.00 0.00 -0.316 N ATOM 34 H LIG 1 7.753 3.014 -1.805 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 6.005 1.964 -1.989 0.00 0.00 +0.250 C ATOM 36 O LIG 1 4.878 1.714 -1.568 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 0.086 0.654 0.303 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.083 -0.072 -0.150 0.00 0.00 +0.122 C ATOM 39 C LIG 1 -1.778 0.509 -1.406 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -2.820 1.150 -0.476 0.00 0.00 +0.062 C ATOM 41 C LIG 1 -2.388 0.185 0.641 0.00 0.00 +0.050 C BRANCH 40 42 ATOM 42 N LIG 1 -4.223 0.931 -0.860 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 -4.718 2.078 -1.635 0.00 0.00 +0.085 C ATOM 44 C LIG 1 -5.952 1.763 -2.494 0.00 0.00 +0.023 C ATOM 45 C LIG 1 -6.871 0.746 -1.800 0.00 0.00 +0.022 C ATOM 46 C LIG 1 -6.095 -0.533 -1.417 0.00 0.00 +0.023 C ATOM 47 C LIG 1 -4.574 -0.347 -1.469 0.00 0.00 +0.085 C BRANCH 45 48 ATOM 48 C LIG 1 -8.106 0.423 -2.618 0.00 0.00 -0.031 A ATOM 49 C LIG 1 -9.405 0.562 -2.134 0.00 0.00 +0.053 A ATOM 50 C LIG 1 -9.944 1.031 -0.844 0.00 0.00 +0.255 C ATOM 51 N LIG 1 -11.309 0.973 -0.932 0.00 0.00 -0.222 N ATOM 52 C LIG 1 -11.714 0.461 -2.130 0.00 0.00 +0.255 C ATOM 53 O LIG 1 -12.844 0.243 -2.526 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 -9.281 1.391 0.111 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 -10.505 0.218 -2.911 0.00 0.00 +0.050 A ATOM 56 C LIG 1 -10.394 -0.270 -4.198 0.00 0.00 +0.014 A ATOM 57 C LIG 1 -9.109 -0.417 -4.712 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -7.985 -0.079 -3.934 0.00 0.00 +0.005 A BRANCH 51 59 ATOM 59 C LIG 1 -12.229 1.243 0.163 0.00 0.00 +0.171 C ATOM 60 C LIG 1 -12.131 0.117 1.199 0.00 0.00 +0.240 C ATOM 61 O LIG 1 -11.755 -1.023 0.936 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 -12.574 0.433 2.466 0.00 0.00 -0.255 N ATOM 63 H LIG 1 -12.510 -0.307 3.154 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 -12.975 1.658 2.939 0.00 0.00 +0.219 C ATOM 65 O LIG 1 -13.300 1.809 4.113 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 -13.058 2.779 1.927 0.00 0.00 +0.098 C ATOM 67 C LIG 1 -12.022 2.601 0.829 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12