REMARK Name = BDB043721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.591 -1.549 0.320 0.00 0.00 +0.269 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.061 -1.435 0.438 0.00 0.00 +0.245 C ATOM 3 N LIG 1 0.587 -2.654 0.527 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.020 -3.449 0.677 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.525 -0.356 0.397 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 1.986 -2.876 0.937 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.458 -4.253 0.390 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.278 -5.440 1.371 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.939 -6.714 0.805 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.147 -7.339 -0.343 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.695 -7.600 0.047 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.021 -6.349 0.602 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.824 -5.753 1.758 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.998 -1.744 0.597 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 4.274 -2.095 1.161 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 4.825 -1.285 1.093 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.166 -1.496 -0.905 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 3.939 -0.214 -1.139 0.00 0.00 +0.216 C ATOM 19 N LIG 1 3.783 0.302 -2.408 0.00 0.00 -0.314 N ATOM 20 H LIG 1 3.038 -0.059 -2.991 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.671 0.290 -0.292 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 4.396 1.566 -2.784 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 3.582 2.771 -2.282 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 N LIG 1 4.055 4.126 -2.571 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 5.185 4.580 -1.745 0.00 0.00 +0.112 C ATOM 26 C LIG 1 6.577 4.320 -2.338 0.00 0.00 +0.175 C ATOM 27 O LIG 1 6.676 4.817 -3.678 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 5.691 4.200 -4.512 0.00 0.00 +0.175 C ATOM 29 C LIG 1 4.266 4.449 -3.987 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 -2.235 -0.278 0.650 0.00 0.00 -0.294 N ATOM 31 H LIG 1 -2.268 0.423 -0.088 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -2.376 0.104 1.960 0.00 0.00 +0.233 C ATOM 33 O LIG 1 -2.031 -0.621 2.896 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.985 1.496 2.198 0.00 0.00 +0.167 C BRANCH 34 35 ATOM 35 N LIG 1 -3.400 1.543 3.641 0.00 0.00 -0.168 NA ATOM 36 H LIG 1 -2.799 0.906 4.182 0.00 0.00 +0.150 HD BRANCH 35 37 ATOM 37 S LIG 1 -4.985 1.085 3.926 0.00 0.00 +0.098 S ATOM 38 O LIG 1 -5.186 1.046 5.353 0.00 0.00 -0.141 OA ATOM 39 O LIG 1 -5.293 -0.042 3.079 0.00 0.00 -0.141 OA BRANCH 37 40 ATOM 40 N LIG 1 -5.783 2.441 3.312 0.00 0.00 -0.162 NA ATOM 41 C LIG 1 -7.271 2.263 3.193 0.00 0.00 +0.138 C ATOM 42 C LIG 1 -8.008 3.037 4.290 0.00 0.00 +0.177 C ATOM 43 O LIG 1 -7.788 4.454 4.213 0.00 0.00 -0.377 OA ATOM 44 C LIG 1 -6.497 4.797 3.693 0.00 0.00 +0.177 C ATOM 45 C LIG 1 -5.428 3.738 3.980 0.00 0.00 +0.138 C ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 -1.956 2.607 1.948 0.00 0.00 +0.065 C BRANCH 46 47 ATOM 47 C LIG 1 -1.872 3.016 0.495 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -0.714 2.766 -0.251 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -0.654 3.120 -1.599 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -1.745 3.732 -2.213 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -2.897 3.998 -1.478 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -2.960 3.646 -0.129 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 53 ATOM 53 C LIG 1 -1.981 -1.957 -1.092 0.00 0.00 +0.337 C ATOM 54 O LIG 1 -2.321 -1.184 -1.979 0.00 0.00 -0.248 OA BRANCH 53 56 ATOM 55 C LIG 1 -2.240 -3.790 -2.533 0.00 0.00 +0.280 C ATOM 56 O LIG 1 -1.875 -3.311 -1.237 0.00 0.00 -0.466 OA ENDBRANCH 53 56 ENDBRANCH 1 53 TORSDOF 20