REMARK Name = BDB041517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.199 -1.009 -2.341 0.00 0.00 -0.180 N ATOM 2 H LIG 1 0.337 -0.071 -2.700 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.879 -1.492 -1.209 0.00 0.00 +0.281 C ATOM 4 O LIG 1 0.513 -2.477 -0.587 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.085 -0.698 -0.801 0.00 0.00 +0.131 A ATOM 6 N LIG 1 2.390 -0.739 0.518 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 3.447 -0.013 0.940 0.00 0.00 +0.220 A ATOM 8 C LIG 1 4.244 0.755 0.096 0.00 0.00 +0.035 A ATOM 9 C LIG 1 3.910 0.773 -1.266 0.00 0.00 +0.013 A ATOM 10 C LIG 1 2.818 0.041 -1.724 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 3.792 -0.059 2.274 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 2.838 -0.736 3.088 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 5.403 1.562 0.617 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 5.061 2.975 0.720 0.00 0.00 -0.267 N ATOM 15 N LIG 1 4.352 3.430 1.773 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 4.241 4.740 1.542 0.00 0.00 +0.134 A ATOM 17 C LIG 1 4.880 5.130 0.351 0.00 0.00 +0.041 A ATOM 18 C LIG 1 5.409 3.966 -0.158 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -1.118 -1.762 -3.037 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -0.656 -3.046 -3.511 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -1.652 -0.776 -3.957 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -2.910 -3.110 -1.403 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -2.283 -1.911 -1.715 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -2.573 -0.754 -0.968 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -3.490 -0.751 0.107 0.00 0.00 -0.009 A ATOM 26 C LIG 1 -4.099 -1.989 0.392 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -3.829 -3.143 -0.354 0.00 0.00 +0.048 A BRANCH 25 28 ATOM 28 C LIG 1 -3.785 0.604 0.960 0.00 0.00 +0.140 C ATOM 29 C LIG 1 -3.143 0.596 2.385 0.00 0.00 +0.202 C ATOM 30 O LIG 1 -4.419 0.293 3.006 0.00 0.00 -0.373 OA ATOM 31 C LIG 1 -5.104 0.683 1.792 0.00 0.00 +0.202 C BRANCH 28 32 ATOM 32 O LIG 1 -3.472 1.812 0.194 0.00 0.00 -0.367 OA ATOM 33 C LIG 1 -4.417 2.205 -0.795 0.00 0.00 +0.195 C ENDBRANCH 28 32 ENDBRANCH 25 28 BRANCH 22 35 ATOM 34 C LIG 1 -1.883 -5.167 -1.473 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -2.739 -4.241 -2.147 0.00 0.00 -0.493 OA ENDBRANCH 22 35 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 9