REMARK Name = BDB044463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.905 0.674 -1.560 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -2.473 0.362 -2.343 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.720 1.184 -2.011 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.554 1.220 -3.237 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.412 1.576 -1.053 0.00 0.00 +0.156 C ATOM 6 C LIG 1 1.146 2.809 -1.577 0.00 0.00 +0.038 C BRANCH 5 7 ATOM 7 N LIG 1 1.337 0.454 -0.946 0.00 0.00 -0.303 N ATOM 8 H LIG 1 1.665 0.028 -1.810 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 2.117 0.264 0.181 0.00 0.00 +0.234 C ATOM 10 O LIG 1 1.918 0.876 1.228 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 3.094 -0.922 0.056 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 3.687 -1.014 -1.282 0.00 0.00 -0.269 N ATOM 13 H LIG 1 3.806 -1.936 -1.690 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 4.609 -0.136 -1.776 0.00 0.00 +0.401 C ATOM 15 O LIG 1 5.319 -0.427 -2.728 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 4.629 1.039 -1.105 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 5.599 2.066 -1.431 0.00 0.00 +0.107 C ATOM 18 C LIG 1 7.027 1.578 -1.157 0.00 0.00 +0.055 C ATOM 19 C LIG 1 5.289 3.220 -0.468 0.00 0.00 +0.055 C ATOM 20 C LIG 1 5.433 2.571 -2.869 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 4.114 -0.957 1.209 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 4.917 -2.239 1.228 0.00 0.00 -0.045 A ATOM 23 C LIG 1 4.340 -3.434 1.682 0.00 0.00 +0.004 A ATOM 24 C LIG 1 5.071 -4.622 1.674 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.387 -4.626 1.210 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.971 -3.442 0.763 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.242 -2.253 0.774 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 28 ATOM 28 C LIG 1 -2.291 0.074 -0.261 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 -2.434 1.122 0.879 0.00 0.00 +0.139 C BRANCH 29 30 ATOM 30 O LIG 1 -3.134 2.286 0.424 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -3.331 2.159 -0.525 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -3.101 0.616 2.175 0.00 0.00 +0.073 C BRANCH 32 34 ATOM 33 C LIG 1 -4.713 -1.282 2.543 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -4.422 -0.083 2.018 0.00 0.00 +0.010 C BRANCH 34 35 ATOM 35 C LIG 1 -5.503 0.597 1.261 0.00 0.00 +0.240 C ATOM 36 N LIG 1 -6.087 1.615 1.969 0.00 0.00 -0.311 N ATOM 37 H LIG 1 -5.679 1.880 2.856 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -5.818 0.230 0.136 0.00 0.00 -0.271 OA BRANCH 36 39 ATOM 39 C LIG 1 -7.091 2.478 1.385 0.00 0.00 +0.107 C BRANCH 39 40 ATOM 40 C LIG 1 -6.476 3.642 0.596 0.00 0.00 -0.000 C ATOM 41 C LIG 1 -5.690 4.584 1.509 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -7.570 4.419 -0.140 0.00 0.00 +0.009 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 BRANCH 28 43 ATOM 43 C LIG 1 -1.439 -1.145 0.137 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 -1.182 -2.180 -0.985 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -0.235 -3.295 -0.482 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -0.899 -4.665 -0.338 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -2.296 -4.548 0.255 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -3.218 -3.670 -0.591 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -2.469 -2.773 -1.574 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 28 43 ENDBRANCH 1 28 TORSDOF 18