REMARK Name = BDB038056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.470 -2.659 -1.761 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.366 -3.089 -2.620 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.484 -1.905 -3.030 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.375 -0.885 -1.887 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -2.772 -0.325 -1.543 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -3.920 -1.282 -1.887 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -6.373 -4.217 -0.331 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -6.183 -5.549 -0.675 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -7.270 -6.805 -0.220 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -5.059 -5.832 -1.408 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -4.164 -4.902 -1.784 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -4.403 -3.628 -1.432 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -5.490 -3.275 -0.722 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -7.464 -3.885 0.514 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -8.236 -4.532 0.387 0.00 0.00 +0.154 HD BRANCH 14 21 ATOM 16 C LIG 1 -10.061 0.699 4.375 0.00 0.00 +0.152 C ATOM 17 N LIG 1 -8.893 0.724 3.509 0.00 0.00 -0.311 N ATOM 18 C LIG 1 -8.572 -0.424 2.723 0.00 0.00 +0.052 A ATOM 19 C LIG 1 -7.427 -0.402 1.921 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -7.055 -1.534 1.176 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -7.828 -2.696 1.170 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -8.977 -2.702 1.972 0.00 0.00 +0.025 A ATOM 23 C LIG 1 -6.612 0.806 1.849 0.00 0.00 +0.027 A ATOM 24 C LIG 1 -6.904 1.889 2.584 0.00 0.00 +0.084 A ATOM 25 C LIG 1 -9.349 -1.586 2.736 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -8.085 1.859 3.517 0.00 0.00 +0.262 A ATOM 27 O LIG 1 -8.298 2.829 4.250 0.00 0.00 -0.267 OA BRANCH 24 28 ATOM 28 C LIG 1 -6.087 3.046 2.445 0.00 0.00 +0.167 A ATOM 29 N LIG 1 -6.298 4.148 3.240 0.00 0.00 -0.328 N ATOM 30 H LIG 1 -7.018 4.230 3.950 0.00 0.00 +0.168 HD ATOM 31 C LIG 1 -5.405 5.093 2.845 0.00 0.00 +0.222 A ATOM 32 N LIG 1 -4.654 4.608 1.885 0.00 0.00 -0.138 NA ATOM 33 N LIG 1 -5.087 3.325 1.626 0.00 0.00 -0.129 NA ENDBRANCH 24 28 ENDBRANCH 14 21 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 34 ATOM 34 C LIG 1 -0.391 0.259 -2.208 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 0.978 -0.230 -2.420 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 1.790 0.736 -3.179 0.00 0.00 +0.103 C ATOM 37 C LIG 1 3.292 0.369 -3.199 0.00 0.00 +0.120 C ATOM 38 N LIG 1 3.853 0.355 -1.839 0.00 0.00 -0.327 N ATOM 39 C LIG 1 2.885 0.212 -0.739 0.00 0.00 +0.120 C ATOM 40 C LIG 1 1.655 -0.632 -1.165 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 5.207 0.536 -1.610 0.00 0.00 +0.031 A ATOM 42 C LIG 1 5.690 0.982 -0.366 0.00 0.00 +0.037 A ATOM 43 C LIG 1 7.054 1.143 -0.197 0.00 0.00 +0.051 A ATOM 44 C LIG 1 7.815 1.602 0.962 0.00 0.00 +0.255 C ATOM 45 N LIG 1 9.137 1.575 0.602 0.00 0.00 -0.222 N ATOM 46 C LIG 1 9.293 1.155 -0.688 0.00 0.00 +0.254 C ATOM 47 O LIG 1 10.319 1.008 -1.323 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 7.316 1.960 2.013 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 7.956 0.878 -1.205 0.00 0.00 +0.050 A ATOM 50 C LIG 1 7.545 0.435 -2.439 0.00 0.00 +0.015 A ATOM 51 C LIG 1 6.165 0.271 -2.628 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 10.218 1.954 1.501 0.00 0.00 +0.171 C ATOM 53 C LIG 1 11.156 0.763 1.691 0.00 0.00 +0.240 C ATOM 54 O LIG 1 10.758 -0.339 2.072 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 12.475 0.953 1.363 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.073 0.148 1.498 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.006 1.942 0.578 0.00 0.00 +0.219 C ATOM 58 O LIG 1 14.170 1.879 0.192 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 12.087 3.068 0.171 0.00 0.00 +0.098 C ATOM 60 C LIG 1 10.934 3.254 1.139 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8