REMARK Name = BDB044849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.226 -2.432 1.573 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.323 -0.668 0.846 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.730 -0.117 1.468 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.885 -1.958 0.619 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.329 -2.677 -0.275 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.029 0.093 -0.184 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.324 0.683 0.413 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.346 -0.371 0.902 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.525 0.314 1.632 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.874 0.100 0.949 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.174 -1.381 0.732 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.983 -2.169 0.189 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.820 -1.281 -0.244 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -1.072 1.191 -0.744 0.00 0.00 +0.137 C BRANCH 14 15 ATOM 15 O LIG 1 0.127 0.593 -1.282 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -0.124 0.274 -2.181 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -1.695 2.116 -1.806 0.00 0.00 +0.064 C BRANCH 17 18 ATOM 18 C LIG 1 -2.329 1.374 -2.991 0.00 0.00 +0.117 C BRANCH 18 19 ATOM 19 O LIG 1 -1.321 0.558 -3.591 0.00 0.00 -0.392 OA ATOM 20 H LIG 1 -1.733 0.083 -4.341 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 22 ATOM 21 C LIG 1 -4.113 3.103 -3.557 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -2.902 2.325 -4.051 0.00 0.00 +0.028 C ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 1.450 -1.681 1.273 0.00 0.00 -0.302 N ATOM 24 H LIG 1 2.033 -2.099 0.545 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 1.661 -0.351 1.557 0.00 0.00 +0.233 C ATOM 26 O LIG 1 0.854 0.316 2.205 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 2.961 0.219 0.961 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 N LIG 1 2.868 0.315 -0.528 0.00 0.00 -0.168 NA ATOM 29 H LIG 1 1.905 0.553 -0.831 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 S LIG 1 3.470 -0.941 -1.429 0.00 0.00 +0.098 S ATOM 31 O LIG 1 3.297 -0.638 -2.825 0.00 0.00 -0.141 OA ATOM 32 O LIG 1 2.978 -2.171 -0.850 0.00 0.00 -0.141 OA BRANCH 30 33 ATOM 33 N LIG 1 5.104 -0.812 -1.052 0.00 0.00 -0.162 NA ATOM 34 C LIG 1 5.866 -2.076 -1.304 0.00 0.00 +0.138 C ATOM 35 C LIG 1 7.371 -1.800 -1.305 0.00 0.00 +0.177 C ATOM 36 O LIG 1 7.774 -0.919 -2.364 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 6.751 0.021 -2.743 0.00 0.00 +0.177 C ATOM 38 C LIG 1 5.808 0.395 -1.595 0.00 0.00 +0.138 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.349 1.585 1.569 0.00 0.00 +0.065 C BRANCH 39 40 ATOM 40 C LIG 1 2.733 2.822 0.944 0.00 0.00 -0.045 A ATOM 41 C LIG 1 1.490 3.306 1.375 0.00 0.00 +0.004 A ATOM 42 C LIG 1 0.912 4.422 0.762 0.00 0.00 +0.000 A ATOM 43 C LIG 1 1.577 5.075 -0.275 0.00 0.00 +0.000 A ATOM 44 C LIG 1 2.818 4.610 -0.702 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.396 3.499 -0.090 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 -0.228 -2.435 3.039 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 0.572 -3.377 3.878 0.00 0.00 +0.061 A ATOM 48 N LIG 1 1.817 -3.036 4.353 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 2.240 -4.085 5.021 0.00 0.00 +0.196 A ATOM 50 N LIG 1 1.317 -5.090 5.005 0.00 0.00 -0.351 N ATOM 51 H LIG 1 1.419 -5.994 5.443 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 0.245 -4.656 4.278 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19