REMARK Name = BDB021817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.449 0.983 -0.605 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.542 0.120 -0.435 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.236 -1.123 0.074 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -1.352 -1.206 0.545 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.685 0.468 -0.724 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.100 -2.231 0.220 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -4.379 -2.306 -0.343 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -5.186 -3.448 -0.169 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -4.693 -4.519 0.584 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -3.419 -4.446 1.131 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -2.947 -5.479 1.841 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -2.621 -3.320 0.953 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -6.569 -3.493 -0.769 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -6.602 -3.059 -2.059 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -7.457 -2.722 -0.086 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.103 -4.746 -0.788 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 2.624 0.342 0.464 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 1.804 1.121 1.391 0.00 0.00 +0.086 C ATOM 19 C LIG 1 0.326 0.785 1.170 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -0.033 0.625 -0.322 0.00 0.00 +0.080 C ATOM 21 C LIG 1 1.009 1.322 -1.203 0.00 0.00 +0.038 C ATOM 22 C LIG 1 2.414 0.765 -0.933 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 4.050 0.395 0.839 0.00 0.00 +0.126 C BRANCH 23 27 ATOM 24 C LIG 1 7.740 -1.941 -2.250 0.00 0.00 +0.051 C ATOM 25 C LIG 1 6.583 -1.688 -1.345 0.00 0.00 -0.013 A ATOM 26 S LIG 1 6.215 -0.090 -0.860 0.00 0.00 -0.097 S ATOM 27 C LIG 1 4.877 -0.605 0.077 0.00 0.00 +0.004 A ATOM 28 C LIG 1 4.725 -1.977 0.024 0.00 0.00 +0.013 A ATOM 29 C LIG 1 5.706 -2.601 -0.799 0.00 0.00 +0.011 A ENDBRANCH 23 27 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 30 ATOM 30 C LIG 1 -1.774 2.366 -0.998 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -1.755 3.342 0.157 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -2.702 3.241 1.188 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -2.686 4.136 2.259 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.728 5.145 2.311 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.790 5.266 1.287 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -0.805 4.373 0.214 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 7