REMARK Name = BDB059533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.831 -0.257 -0.147 0.00 0.00 +0.127 A ATOM 2 N LIG 1 1.712 -1.038 0.497 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 2.921 -1.187 -0.063 0.00 0.00 +0.190 A ATOM 4 N LIG 1 3.313 -0.615 -1.212 0.00 0.00 -0.230 NA ATOM 5 C LIG 1 2.413 0.178 -1.815 0.00 0.00 +0.117 A ATOM 6 C LIG 1 1.151 0.396 -1.320 0.00 0.00 +0.063 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -0.419 -0.086 0.468 0.00 0.00 -0.299 N ATOM 8 H LIG 1 -0.422 -0.676 1.298 0.00 0.00 +0.154 HD BRANCH 7 13 ATOM 9 C LIG 1 -5.264 1.127 0.681 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.082 0.496 -0.004 0.00 0.00 -0.046 A ATOM 11 C LIG 1 -2.778 0.561 0.543 0.00 0.00 -0.026 A ATOM 12 C LIG 1 -2.539 1.253 1.864 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -1.702 -0.065 -0.132 0.00 0.00 +0.036 A ATOM 14 C LIG 1 -1.950 -0.737 -1.339 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.228 -0.770 -1.891 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.286 -0.156 -1.229 0.00 0.00 +0.004 A ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 S LIG 1 4.064 -2.246 0.786 0.00 0.00 -0.075 S BRANCH 17 18 ATOM 18 C LIG 1 5.634 -1.572 0.164 0.00 0.00 +0.197 C BRANCH 18 19 ATOM 19 C LIG 1 5.824 -0.104 0.458 0.00 0.00 +0.315 C ATOM 20 O LIG 1 6.379 0.700 -0.277 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 O LIG 1 5.420 0.288 1.683 0.00 0.00 -0.480 OA ATOM 22 H LIG 1 5.632 1.244 1.712 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 TORSDOF 6