REMARK Name = BDB038082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.152 2.167 0.844 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.287 2.431 0.794 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -1.092 1.116 0.687 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.704 0.189 -0.406 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.610 0.574 -0.976 0.00 0.00 +0.103 C ATOM 6 C LIG 1 1.633 1.000 0.098 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.870 2.352 3.166 0.00 0.00 +0.147 A ATOM 8 C LIG 1 3.338 3.108 4.199 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.225 3.559 5.601 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.039 3.521 4.028 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.296 3.232 2.941 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.863 2.478 1.987 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.128 2.035 2.085 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.210 1.880 3.253 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.808 2.611 3.628 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 7.775 -1.207 -0.767 0.00 0.00 -0.305 N ATOM 17 C LIG 1 7.117 -0.471 0.269 0.00 0.00 +0.052 A ATOM 18 C LIG 1 7.713 0.702 0.756 0.00 0.00 +0.004 A ATOM 19 C LIG 1 7.091 1.461 1.763 0.00 0.00 +0.033 A ATOM 20 C LIG 1 5.853 1.077 2.286 0.00 0.00 +0.033 A ATOM 21 C LIG 1 5.263 -0.091 1.801 0.00 0.00 +0.025 A ATOM 22 C LIG 1 8.983 1.158 0.204 0.00 0.00 +0.061 A ATOM 23 C LIG 1 9.604 0.475 -0.763 0.00 0.00 +0.186 A ATOM 24 C LIG 1 5.887 -0.862 0.811 0.00 0.00 +0.028 A ATOM 25 C LIG 1 8.967 -0.762 -1.346 0.00 0.00 +0.294 A ATOM 26 O LIG 1 9.506 -1.336 -2.294 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 6.145 -2.065 -2.426 0.00 0.00 +0.027 C ATOM 28 C LIG 1 7.158 -2.403 -1.343 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 10.791 0.984 -1.283 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 11.879 0.069 -1.181 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 13.201 0.767 -1.497 0.00 0.00 +0.250 C ATOM 32 N LIG 1 13.568 1.868 -0.771 0.00 0.00 -0.316 N ATOM 33 H LIG 1 14.439 2.286 -1.077 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 12.814 2.517 0.271 0.00 0.00 +0.128 C ATOM 35 O LIG 1 13.977 0.341 -2.355 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -1.716 0.073 -1.465 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 C LIG 1 -2.805 -0.996 -1.189 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -3.674 -0.724 0.043 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.714 -1.823 0.273 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -5.249 -2.359 -0.992 0.00 0.00 -0.329 N ATOM 41 C LIG 1 -5.162 -1.458 -2.140 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -3.693 -1.162 -2.447 0.00 0.00 +0.024 C BRANCH 40 43 ATOM 43 C LIG 1 -6.491 -2.990 -0.817 0.00 0.00 +0.043 A ATOM 44 C LIG 1 -7.718 -2.375 -0.589 0.00 0.00 +0.070 A ATOM 45 C LIG 1 -8.118 -0.965 -0.430 0.00 0.00 +0.256 C ATOM 46 N LIG 1 -9.482 -0.945 -0.290 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -9.995 -2.206 -0.230 0.00 0.00 +0.255 C ATOM 48 O LIG 1 -11.141 -2.558 -0.029 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -7.376 0.001 -0.408 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 -8.879 -3.124 -0.444 0.00 0.00 +0.051 A ATOM 51 C LIG 1 -8.900 -4.507 -0.492 0.00 0.00 +0.014 A ATOM 52 C LIG 1 -7.685 -5.151 -0.711 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -6.504 -4.400 -0.869 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 -10.214 0.277 0.004 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -10.414 0.405 1.517 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -9.711 -0.157 2.356 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -11.408 1.276 1.911 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -11.505 1.407 2.908 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -12.277 1.981 1.115 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -13.068 2.784 1.601 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -12.164 1.759 -0.380 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -11.561 0.399 -0.703 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 11