REMARK Name = BDB044846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.282 0.099 -1.322 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.828 -0.587 -0.503 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.088 -0.052 -0.671 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.222 0.678 -1.363 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.612 -1.570 0.206 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.270 -0.698 -0.108 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -4.417 0.315 0.083 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.100 1.474 1.056 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.256 2.491 1.033 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.025 3.646 2.003 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.786 3.143 3.421 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.635 2.144 3.466 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.846 0.985 2.492 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.685 -1.935 -0.961 0.00 0.00 +0.137 C BRANCH 14 15 ATOM 15 O LIG 1 -4.655 -2.708 -0.248 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -4.231 -3.010 0.577 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.275 -1.556 -2.330 0.00 0.00 +0.064 C BRANCH 17 18 ATOM 18 C LIG 1 -4.186 -2.665 -3.390 0.00 0.00 +0.117 C BRANCH 18 19 ATOM 19 O LIG 1 -2.805 -2.906 -3.678 0.00 0.00 -0.392 OA ATOM 20 H LIG 1 -2.540 -3.724 -3.228 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -4.910 -3.963 -3.014 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -4.975 -4.939 -4.183 0.00 0.00 +0.006 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 1.538 -0.131 -0.613 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.754 -1.105 -0.418 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 2.015 0.803 0.280 0.00 0.00 +0.233 C ATOM 26 O LIG 1 1.554 1.941 0.364 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.218 0.347 1.120 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 N LIG 1 4.314 1.280 0.716 0.00 0.00 -0.168 NA ATOM 29 H LIG 1 4.086 2.244 0.967 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 S LIG 1 5.849 0.870 1.220 0.00 0.00 +0.098 S ATOM 31 O LIG 1 5.994 -0.560 1.131 0.00 0.00 -0.141 OA ATOM 32 O LIG 1 6.098 1.598 2.439 0.00 0.00 -0.141 OA BRANCH 30 33 ATOM 33 N LIG 1 6.726 1.570 -0.016 0.00 0.00 -0.162 NA ATOM 34 C LIG 1 6.880 3.046 -0.004 0.00 0.00 +0.138 C ATOM 35 C LIG 1 7.557 3.511 -1.298 0.00 0.00 +0.177 C ATOM 36 O LIG 1 6.794 3.206 -2.476 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 5.982 2.030 -2.344 0.00 0.00 +0.177 C ATOM 38 C LIG 1 6.567 0.992 -1.381 0.00 0.00 +0.138 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 2.862 0.465 2.610 0.00 0.00 +0.065 C BRANCH 39 40 ATOM 40 C LIG 1 2.694 -0.899 3.237 0.00 0.00 -0.045 A ATOM 41 C LIG 1 3.775 -1.512 3.887 0.00 0.00 +0.004 A ATOM 42 C LIG 1 3.636 -2.788 4.439 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.420 -3.462 4.342 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.342 -2.865 3.689 0.00 0.00 +0.000 A ATOM 45 C LIG 1 1.475 -1.589 3.139 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 0.297 -0.511 -2.733 0.00 0.00 +0.058 C BRANCH 46 48 ATOM 47 C LIG 1 1.948 1.223 -3.635 0.00 0.00 +0.004 C ATOM 48 C LIG 1 1.191 0.128 -3.769 0.00 0.00 -0.032 C ENDBRANCH 46 48 ENDBRANCH 1 46 TORSDOF 19