REMARK Name = BDB044850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.410 1.230 -1.264 0.00 0.00 +0.218 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.257 -0.022 -0.915 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -2.323 0.219 -0.067 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.582 1.183 0.100 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.017 -1.133 -1.390 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.327 -0.810 0.216 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -4.063 -0.484 1.533 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.176 -0.602 2.794 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.892 0.042 3.996 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.089 -0.106 5.287 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.769 -1.568 5.579 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.046 -2.222 4.407 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.833 -2.072 3.106 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.294 -1.009 -0.987 0.00 0.00 +0.137 C BRANCH 14 15 ATOM 15 O LIG 1 -5.177 -2.099 -0.699 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -5.883 -2.064 -1.379 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.121 0.245 -1.331 0.00 0.00 +0.064 C BRANCH 17 18 ATOM 18 C LIG 1 -5.816 0.101 -2.695 0.00 0.00 +0.117 C BRANCH 18 19 ATOM 19 O LIG 1 -6.706 -1.016 -2.649 0.00 0.00 -0.392 OA ATOM 20 H LIG 1 -7.144 -1.073 -3.518 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -6.572 1.364 -3.126 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -7.718 1.759 -2.204 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 0.837 0.775 -1.829 0.00 0.00 -0.294 N ATOM 24 H LIG 1 0.746 0.201 -2.659 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 1.927 0.589 -1.012 0.00 0.00 +0.233 C ATOM 26 O LIG 1 1.964 0.986 0.153 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 3.105 -0.149 -1.657 0.00 0.00 +0.167 C BRANCH 27 28 ATOM 28 N LIG 1 4.366 0.260 -0.958 0.00 0.00 -0.168 NA ATOM 29 H LIG 1 4.120 0.409 0.030 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 S LIG 1 5.052 1.667 -1.550 0.00 0.00 +0.098 S ATOM 31 O LIG 1 5.262 1.492 -2.968 0.00 0.00 -0.141 OA ATOM 32 O LIG 1 4.300 2.778 -1.023 0.00 0.00 -0.141 OA BRANCH 30 33 ATOM 33 N LIG 1 6.528 1.592 -0.775 0.00 0.00 -0.162 NA ATOM 34 C LIG 1 7.489 0.565 -1.258 0.00 0.00 +0.138 C ATOM 35 C LIG 1 8.729 0.549 -0.358 0.00 0.00 +0.177 C ATOM 36 O LIG 1 8.438 0.206 1.006 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 7.112 0.570 1.415 0.00 0.00 +0.177 C ATOM 38 C LIG 1 6.568 1.810 0.696 0.00 0.00 +0.138 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 2.917 -1.674 -1.594 0.00 0.00 +0.065 C BRANCH 39 40 ATOM 40 C LIG 1 2.963 -2.282 -0.209 0.00 0.00 -0.045 A ATOM 41 C LIG 1 1.791 -2.453 0.539 0.00 0.00 +0.004 A ATOM 42 C LIG 1 1.842 -2.998 1.823 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.063 -3.390 2.367 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.236 -3.231 1.630 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.186 -2.681 0.349 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 S LIG 1 -1.333 2.194 -2.506 0.00 0.00 -0.125 S BRANCH 46 47 ATOM 47 C LIG 1 -0.205 3.607 -2.689 0.00 0.00 +0.098 C BRANCH 47 49 ATOM 48 C LIG 1 2.016 3.366 -3.823 0.00 0.00 +0.005 C ATOM 49 C LIG 1 0.679 3.393 -3.878 0.00 0.00 -0.024 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20