REMARK Name = BDB041544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.080 0.521 -0.946 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.058 1.288 -0.704 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.202 2.439 -0.338 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.211 0.418 -0.975 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.557 0.721 -0.880 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.479 -0.289 -1.180 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.010 -1.569 -1.568 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.635 -1.860 -1.667 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.745 -0.837 -1.357 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.751 -0.834 -1.353 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.860 2.670 -0.157 0.00 0.00 +0.099 A ATOM 12 N LIG 1 -2.605 2.233 -0.353 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -2.403 0.979 -0.786 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -3.483 0.137 -1.046 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.814 0.551 -0.829 0.00 0.00 -0.031 A ATOM 16 C LIG 1 -4.972 1.867 -0.375 0.00 0.00 +0.039 A BRANCH 15 17 ATOM 17 C LIG 1 -6.052 -0.452 -1.030 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -6.085 -1.342 -2.304 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -7.471 -0.989 -2.551 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.350 0.134 -1.647 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -6.346 -1.233 0.270 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -5.149 -1.983 0.756 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -4.517 -1.784 1.957 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.882 -0.871 3.006 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -3.430 -2.604 1.953 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -3.385 -3.266 0.822 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -4.474 -2.888 0.075 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 S LIG 1 -4.109 4.337 0.430 0.00 0.00 -0.106 S BRANCH 28 30 ATOM 29 C LIG 1 -1.762 4.432 1.907 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -2.385 4.919 0.610 0.00 0.00 +0.072 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 1.155 -3.234 -2.051 0.00 0.00 +0.418 C ATOM 32 F LIG 1 0.728 -3.948 -0.976 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.105 -3.994 -2.660 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.102 -3.192 -2.916 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 4.969 -0.022 -1.088 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 N LIG 1 5.642 -0.868 -0.095 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 7.103 -0.865 -0.240 0.00 0.00 +0.088 C ATOM 38 C LIG 1 7.884 -0.013 0.774 0.00 0.00 +0.000 C ATOM 39 C LIG 1 7.728 1.489 0.517 0.00 0.00 +0.009 C ATOM 40 C LIG 1 7.508 -0.379 2.220 0.00 0.00 +0.006 C ATOM 41 C LIG 1 6.168 -1.107 2.325 0.00 0.00 +0.016 C ATOM 42 C LIG 1 5.178 -0.611 1.275 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9