REMARK Name = BDB049418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.926 0.176 -0.441 0.00 0.00 -0.284 N ATOM 2 H LIG 1 -2.538 0.730 0.164 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -0.565 0.318 -0.248 0.00 0.00 +0.228 C ATOM 4 O LIG 1 0.319 -0.299 -0.841 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -4.033 -0.685 -1.353 0.00 0.00 +0.080 A ATOM 6 C LIG 1 -2.615 -0.670 -1.350 0.00 0.00 +0.047 A ATOM 7 C LIG 1 -1.936 -1.498 -2.254 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -2.635 -2.324 -3.140 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -4.024 -2.337 -3.140 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -4.722 -1.521 -2.252 0.00 0.00 +0.017 A BRANCH 5 11 ATOM 11 C LIG 1 -4.799 0.186 -0.409 0.00 0.00 +0.341 C ATOM 12 O LIG 1 -4.261 0.972 0.360 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 -6.135 -0.022 -0.517 0.00 0.00 -0.461 OA BRANCH 13 15 ATOM 14 C LIG 1 -7.122 0.064 1.692 0.00 0.00 +0.048 C ATOM 15 C LIG 1 -6.968 0.760 0.353 0.00 0.00 +0.229 C ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 5 11 ENDBRANCH 1 6 BRANCH 3 16 ATOM 16 C LIG 1 -0.213 1.340 0.829 0.00 0.00 +0.173 C BRANCH 16 17 ATOM 17 S LIG 1 0.505 0.497 2.266 0.00 0.00 -0.079 S BRANCH 17 18 ATOM 18 C LIG 1 2.172 0.428 1.825 0.00 0.00 +0.168 A ATOM 19 N LIG 1 2.591 -0.203 0.689 0.00 0.00 -0.333 N ATOM 20 H LIG 1 1.984 -0.634 0.002 0.00 0.00 +0.168 HD ATOM 21 C LIG 1 3.957 -0.094 0.630 0.00 0.00 +0.067 A ATOM 22 C LIG 1 4.292 0.610 1.783 0.00 0.00 +0.093 A ATOM 23 C LIG 1 5.640 0.896 2.038 0.00 0.00 +0.075 A ATOM 24 C LIG 1 6.615 0.468 1.126 0.00 0.00 +0.122 A ATOM 25 C LIG 1 6.242 -0.235 -0.025 0.00 0.00 +0.048 A ATOM 26 C LIG 1 4.898 -0.532 -0.300 0.00 0.00 +0.031 A ATOM 27 N LIG 1 3.170 0.924 2.514 0.00 0.00 -0.222 NA BRANCH 24 28 ATOM 28 O LIG 1 7.897 0.803 1.476 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 8.937 0.387 0.600 0.00 0.00 +0.277 C ENDBRANCH 24 28 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 3 16 TORSDOF 8