REMARK Name = BDB038218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.992 -0.170 1.613 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.648 -0.535 2.076 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.069 -1.470 1.073 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.173 -1.169 -0.353 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.636 -1.238 -0.612 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.593 -1.029 0.596 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.987 0.855 3.310 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.480 1.473 4.445 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.468 2.208 5.644 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.113 1.486 4.564 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.281 0.944 3.655 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.832 0.361 2.578 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.162 0.301 2.395 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.397 0.783 3.143 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.824 1.653 3.445 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 11.417 -0.166 -0.209 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.911 -1.343 -1.007 0.00 0.00 +0.294 A ATOM 18 O LIG 1 11.596 -1.738 -1.953 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.698 -1.934 -0.631 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.830 -1.284 0.312 0.00 0.00 +0.053 A ATOM 21 C LIG 1 9.286 -0.140 0.981 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.466 0.527 1.911 0.00 0.00 +0.033 A ATOM 23 C LIG 1 7.160 0.100 2.178 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.717 -1.046 1.522 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.529 -1.721 0.597 0.00 0.00 +0.028 A ATOM 26 C LIG 1 10.626 0.378 0.727 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.268 -3.167 -1.329 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.765 -2.871 -2.742 0.00 0.00 +0.030 C ATOM 29 C LIG 1 10.335 -4.273 -1.334 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 12.691 0.261 -0.541 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 13.240 1.400 0.102 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 11.836 3.936 -2.366 0.00 0.00 +0.128 C ATOM 33 N LIG 1 12.330 2.752 -1.714 0.00 0.00 -0.316 N ATOM 34 H LIG 1 12.483 1.908 -2.259 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.664 2.734 -0.378 0.00 0.00 +0.250 C ATOM 36 O LIG 1 12.547 3.701 0.370 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 C LIG 1 -0.349 0.151 -0.758 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -1.887 0.299 -0.672 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.300 1.713 -1.107 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.812 1.914 -1.005 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.596 0.764 -1.669 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -5.677 0.110 -0.761 0.00 0.00 +0.113 C ATOM 43 N LIG 1 -6.608 1.053 -1.314 0.00 0.00 -0.329 N ATOM 44 C LIG 1 -5.819 1.240 -2.499 0.00 0.00 +0.113 C ATOM 45 C LIG 1 -3.705 -0.227 -2.415 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.627 -0.785 -1.486 0.00 0.00 +0.005 C BRANCH 43 47 ATOM 47 C LIG 1 -8.016 1.023 -1.228 0.00 0.00 +0.030 A ATOM 48 C LIG 1 -8.656 0.330 -0.189 0.00 0.00 +0.037 A ATOM 49 C LIG 1 -10.038 0.353 -0.148 0.00 0.00 +0.051 A ATOM 50 C LIG 1 -10.969 -0.269 0.791 0.00 0.00 +0.255 C ATOM 51 N LIG 1 -12.229 0.099 0.400 0.00 0.00 -0.222 N ATOM 52 C LIG 1 -12.198 0.843 -0.748 0.00 0.00 +0.254 C ATOM 53 O LIG 1 -13.123 1.272 -1.411 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 -10.636 -0.968 1.729 0.00 0.00 -0.270 OA ATOM 55 C LIG 1 -10.789 1.033 -1.086 0.00 0.00 +0.050 A ATOM 56 C LIG 1 -10.204 1.732 -2.118 0.00 0.00 +0.015 A ATOM 57 C LIG 1 -8.804 1.725 -2.177 0.00 0.00 +0.024 A BRANCH 51 58 ATOM 58 C LIG 1 -13.434 -0.443 1.010 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -13.957 -1.601 0.153 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -13.256 -2.252 -0.620 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -15.279 -1.936 0.345 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -15.623 -2.707 -0.211 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -16.220 -1.263 1.086 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -17.389 -1.636 1.115 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -15.727 -0.090 1.902 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -14.539 0.587 1.235 0.00 0.00 +0.041 C ENDBRANCH 51 58 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11