REMARK Name = BDB043289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.385 0.882 0.583 0.00 0.00 +0.293 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.117 0.805 0.144 0.00 0.00 +0.261 C ATOM 3 N LIG 1 -1.762 -0.366 0.487 0.00 0.00 -0.306 N ATOM 4 H LIG 1 -1.395 -0.897 1.268 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.690 1.722 -0.444 0.00 0.00 -0.271 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.163 -0.639 0.114 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.377 -2.167 0.237 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.620 -2.724 -0.490 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.863 -4.200 -0.098 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.260 -5.172 -1.105 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.887 -5.001 -2.490 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.332 -3.567 -2.783 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.496 -2.547 -2.019 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.191 0.169 0.985 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.509 0.867 2.032 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -3.027 1.594 1.590 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.058 1.135 0.134 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.811 0.372 -0.817 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.569 -0.033 -0.361 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.064 1.977 0.945 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -5.509 3.172 1.748 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -6.663 3.887 2.463 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.755 4.168 0.864 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.105 1.445 -0.541 0.00 0.00 -0.281 N ATOM 25 H LIG 1 0.569 2.064 -1.143 0.00 0.00 +0.152 HD ATOM 26 C LIG 1 2.388 1.248 -0.935 0.00 0.00 +0.234 C ATOM 27 O LIG 1 2.750 1.736 -2.013 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.360 0.414 -0.082 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.509 0.034 -0.961 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.413 0.508 -1.867 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 4.805 -1.587 -1.128 0.00 0.00 +0.098 S ATOM 32 O LIG 1 4.055 -2.058 -2.265 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 4.681 -2.198 0.173 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 6.433 -1.531 -1.532 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.791 -0.770 -2.767 0.00 0.00 +0.138 C ATOM 36 C LIG 1 8.239 -1.070 -3.167 0.00 0.00 +0.177 C ATOM 37 O LIG 1 8.438 -2.444 -3.528 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 7.574 -3.348 -2.823 0.00 0.00 +0.177 C ATOM 39 C LIG 1 7.156 -2.840 -1.439 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 3.888 1.148 1.159 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 4.702 2.392 0.884 0.00 0.00 -0.045 A ATOM 42 C LIG 1 4.080 3.642 0.758 0.00 0.00 +0.004 A ATOM 43 C LIG 1 4.837 4.784 0.496 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.220 4.689 0.356 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.849 3.451 0.476 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.094 2.309 0.738 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 O LIG 1 0.665 1.728 1.674 0.00 0.00 -0.350 OA BRANCH 47 49 ATOM 48 C LIG 1 0.625 0.101 3.505 0.00 0.00 +0.034 C ATOM 49 C LIG 1 0.056 1.377 2.912 0.00 0.00 +0.159 C ENDBRANCH 47 49 ENDBRANCH 1 47 TORSDOF 19