REMARK Name = BDB038040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.184 0.793 -3.298 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.547 -0.523 -2.761 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.743 -0.857 -1.475 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.636 -0.313 -1.449 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.126 -0.084 -2.817 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.257 0.956 -3.579 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.607 2.699 -1.444 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.114 3.991 -1.550 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -3.877 5.357 -0.838 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -1.953 4.134 -2.266 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.301 3.106 -2.841 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.815 1.875 -2.688 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -2.961 1.661 -2.016 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -4.830 2.483 -0.756 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.867 3.058 0.080 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.159 -1.052 1.715 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.231 -2.082 0.614 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.154 -2.900 0.645 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.246 -2.065 -0.381 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.362 -0.941 -0.514 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.370 0.053 0.474 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.518 1.170 0.382 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -5.629 1.328 -0.686 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.657 0.358 -1.688 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.503 -0.759 -1.604 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -8.269 -0.054 1.619 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.228 -3.162 -1.375 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.367 -3.029 -2.388 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.206 -4.560 -0.740 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -10.065 -1.234 2.746 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -10.113 -0.300 3.814 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -12.531 2.033 2.039 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -11.850 0.885 2.579 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -11.937 -0.006 2.098 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -10.788 1.022 3.449 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -10.421 2.095 3.922 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 1.552 -1.092 -0.614 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 2.169 -0.216 0.501 0.00 0.00 +0.006 C ATOM 39 C LIG 1 2.945 0.986 -0.065 0.00 0.00 +0.024 C ATOM 40 C LIG 1 3.985 1.517 0.918 0.00 0.00 +0.105 C ATOM 41 N LIG 1 4.971 0.473 1.241 0.00 0.00 -0.330 N ATOM 42 C LIG 1 4.543 -0.924 1.107 0.00 0.00 +0.105 C ATOM 43 C LIG 1 3.057 -1.060 1.436 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 6.321 0.800 1.329 0.00 0.00 +0.030 A ATOM 45 C LIG 1 7.331 -0.129 1.017 0.00 0.00 +0.037 A ATOM 46 C LIG 1 8.654 0.266 1.107 0.00 0.00 +0.051 A ATOM 47 C LIG 1 9.878 -0.473 0.808 0.00 0.00 +0.255 C ATOM 48 N LIG 1 10.922 0.375 1.065 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.477 1.611 1.450 0.00 0.00 +0.254 C ATOM 50 O LIG 1 11.124 2.607 1.714 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 9.902 -1.616 0.394 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 9.020 1.535 1.498 0.00 0.00 +0.050 A ATOM 53 C LIG 1 8.080 2.479 1.838 0.00 0.00 +0.015 A ATOM 54 C LIG 1 6.733 2.095 1.755 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 12.316 0.101 0.751 0.00 0.00 +0.171 C ATOM 56 C LIG 1 12.513 0.186 -0.767 0.00 0.00 +0.240 C ATOM 57 O LIG 1 11.778 0.826 -1.516 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 13.631 -0.448 -1.262 0.00 0.00 -0.255 N ATOM 59 H LIG 1 13.761 -0.390 -2.264 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 14.486 -1.288 -0.595 0.00 0.00 +0.219 C ATOM 61 O LIG 1 15.386 -1.879 -1.183 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 14.294 -1.391 0.902 0.00 0.00 +0.098 C ATOM 63 C LIG 1 12.828 -1.238 1.278 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11