REMARK Name = BDB038179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.138 -2.887 0.646 0.00 0.00 -0.297 N ATOM 2 C LIG 1 0.755 -3.045 1.118 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.254 -2.768 -0.020 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.067 -1.484 -0.735 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.335 -1.441 -1.217 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.418 -1.677 -0.138 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.338 -3.098 2.275 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.057 -3.894 3.376 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.244 -4.380 4.521 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.754 -4.304 3.505 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.780 -3.977 2.634 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.113 -3.203 1.588 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.366 -2.751 1.403 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.665 -2.625 2.089 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.325 -3.363 2.318 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 11.041 -0.192 -1.416 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.246 0.971 -1.959 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.846 1.826 -2.613 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.870 1.018 -1.703 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.270 0.122 -0.753 0.00 0.00 +0.053 A ATOM 21 C LIG 1 9.047 -0.905 -0.202 0.00 0.00 +0.004 A ATOM 22 C LIG 1 8.498 -1.805 0.732 0.00 0.00 +0.033 A ATOM 23 C LIG 1 7.160 -1.720 1.131 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.403 -0.673 0.612 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.943 0.232 -0.315 0.00 0.00 +0.028 A ATOM 26 C LIG 1 10.445 -1.061 -0.587 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 8.072 2.090 -2.342 0.00 0.00 +0.085 C ATOM 28 C LIG 1 8.242 2.149 -3.868 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.333 3.452 -1.698 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 12.362 -0.242 -1.828 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 13.219 -1.251 -1.313 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 14.224 0.740 1.761 0.00 0.00 +0.128 C ATOM 33 N LIG 1 13.925 0.311 0.420 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.599 1.002 -0.251 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.639 -1.009 0.137 0.00 0.00 +0.250 C ATOM 36 O LIG 1 13.728 -1.921 0.954 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 -0.388 -0.300 0.080 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -1.884 -0.166 0.449 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.097 1.075 1.336 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -3.579 1.287 1.633 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.403 1.429 0.344 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -5.779 0.715 0.410 0.00 0.00 +0.113 C ATOM 43 N LIG 1 -6.366 1.900 -0.144 0.00 0.00 -0.328 N ATOM 44 C LIG 1 -5.250 2.720 0.252 0.00 0.00 +0.113 C ATOM 45 C LIG 1 -3.600 1.143 -0.935 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.808 -0.154 -0.789 0.00 0.00 +0.005 C BRANCH 43 47 ATOM 47 C LIG 1 -7.718 2.292 -0.199 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -8.828 1.456 -0.089 0.00 0.00 +0.074 A ATOM 49 C LIG 1 -8.971 -0.002 0.101 0.00 0.00 +0.256 C ATOM 50 N LIG 1 -10.309 -0.279 0.164 0.00 0.00 -0.222 N ATOM 51 C LIG 1 -11.064 0.840 -0.010 0.00 0.00 +0.258 C ATOM 52 O LIG 1 -12.277 0.909 -0.015 0.00 0.00 -0.269 OA ATOM 53 O LIG 1 -8.078 -0.824 0.160 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 -10.130 1.959 -0.170 0.00 0.00 +0.093 A ATOM 55 C LIG 1 -10.416 3.302 -0.370 0.00 0.00 +0.133 A ATOM 56 C LIG 1 -9.326 4.156 -0.498 0.00 0.00 +0.048 A ATOM 57 C LIG 1 -8.011 3.657 -0.418 0.00 0.00 +0.027 A BRANCH 50 58 ATOM 58 C LIG 1 -10.837 -1.627 0.331 0.00 0.00 +0.171 C ATOM 59 C LIG 1 -11.763 -1.672 1.545 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -11.397 -1.340 2.672 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -13.061 -2.060 1.320 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -13.659 -2.071 2.135 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -13.723 -2.118 0.121 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -14.938 -2.304 0.084 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -12.908 -1.900 -1.129 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -11.444 -2.245 -0.927 0.00 0.00 +0.041 C ENDBRANCH 50 58 BRANCH 55 67 ATOM 67 O LIG 1 -11.724 3.671 -0.437 0.00 0.00 -0.494 OA ATOM 68 C LIG 1 -12.016 5.055 -0.581 0.00 0.00 +0.277 C ENDBRANCH 55 67 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12