REMARK Name = BDB053488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.619 -0.656 -3.031 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.896 -1.260 -3.270 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -2.203 -1.658 -2.425 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.459 -1.785 -3.103 0.00 0.00 +0.080 C BRANCH 4 5 ATOM 5 N LIG 1 0.224 -2.551 -4.355 0.00 0.00 -0.325 NA ATOM 6 H LIG 1 -0.787 -2.736 -4.386 0.00 0.00 +0.119 HD ATOM 7 H LIG 1 0.377 -1.936 -5.154 0.00 0.00 +0.119 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 1.921 -1.305 -3.135 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 2.631 -0.958 -1.796 0.00 0.00 -0.003 C BRANCH 9 10 ATOM 10 C LIG 1 2.833 -2.141 -0.792 0.00 0.00 -0.014 C ATOM 11 C LIG 1 1.660 -2.308 0.178 0.00 0.00 +0.007 C ATOM 12 C LIG 1 3.174 -3.479 -1.450 0.00 0.00 +0.007 C ENDBRANCH 9 10 BRANCH 9 13 ATOM 13 C LIG 1 4.010 -0.329 -2.171 0.00 0.00 +0.039 C BRANCH 13 14 ATOM 14 C LIG 1 4.687 0.431 -1.050 0.00 0.00 -0.043 A ATOM 15 C LIG 1 5.914 -0.010 -0.532 0.00 0.00 +0.053 A ATOM 16 C LIG 1 6.561 0.700 0.488 0.00 0.00 +0.162 A ATOM 17 C LIG 1 5.973 1.873 1.001 0.00 0.00 +0.162 A ATOM 18 C LIG 1 4.751 2.313 0.483 0.00 0.00 +0.049 A ATOM 19 C LIG 1 4.116 1.600 -0.537 0.00 0.00 +0.007 A BRANCH 17 20 ATOM 20 O LIG 1 6.666 2.509 2.002 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 6.148 3.742 2.480 0.00 0.00 +0.277 C ENDBRANCH 17 20 BRANCH 16 22 ATOM 22 O LIG 1 7.765 0.342 1.042 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 8.379 -0.861 0.589 0.00 0.00 +0.231 C BRANCH 23 24 ATOM 24 C LIG 1 9.689 -1.050 1.345 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 9.467 -1.197 2.849 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 10.688 -1.522 3.517 0.00 0.00 -0.383 OA ATOM 27 C LIG 1 11.494 -0.381 3.783 0.00 0.00 +0.193 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 -0.617 0.144 -1.721 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -1.856 1.004 -1.367 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 -4.113 0.837 -0.422 0.00 0.00 -0.315 N ATOM 31 H LIG 1 -3.977 1.809 -0.176 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -3.026 0.131 -0.887 0.00 0.00 +0.216 C ATOM 33 O LIG 1 -2.986 -1.098 -0.895 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 -5.300 0.165 0.074 0.00 0.00 +0.112 C BRANCH 34 35 ATOM 35 C LIG 1 -6.583 1.026 -0.010 0.00 0.00 -0.004 C ATOM 36 C LIG 1 -6.500 2.219 0.959 0.00 0.00 +0.014 C ATOM 37 C LIG 1 -6.768 1.569 -1.444 0.00 0.00 +0.014 C BRANCH 35 38 ATOM 38 C LIG 1 -7.819 0.146 0.315 0.00 0.00 +0.112 C BRANCH 38 40 ATOM 39 C LIG 1 -8.470 -0.001 2.704 0.00 0.00 +0.213 C ATOM 40 N LIG 1 -7.777 -0.494 1.617 0.00 0.00 -0.315 N ATOM 41 H LIG 1 -7.353 -1.411 1.688 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -9.087 1.058 2.687 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 -8.356 -0.895 3.927 0.00 0.00 +0.095 C BRANCH 43 45 ATOM 44 C LIG 1 -10.753 -0.858 4.752 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -9.303 -0.509 5.059 0.00 0.00 +0.006 C ENDBRANCH 43 45 ENDBRANCH 39 43 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 46 ATOM 46 C LIG 1 -2.275 2.102 -2.386 0.00 0.00 -0.005 C ATOM 47 C LIG 1 -3.019 1.600 -3.626 0.00 0.00 +0.008 C ATOM 48 C LIG 1 -1.096 2.985 -2.804 0.00 0.00 +0.008 C ENDBRANCH 29 46 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 24