REMARK Name = BDB064513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.600 -1.615 -0.254 0.00 0.00 -0.173 NA ATOM 2 C LIG 1 -1.664 -0.714 -1.421 0.00 0.00 +0.084 C ATOM 3 C LIG 1 -1.428 0.789 -1.116 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.658 1.121 0.189 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -0.728 2.542 0.598 0.00 0.00 -0.299 NA ATOM 6 C LIG 1 -1.219 3.438 -0.442 0.00 0.00 +0.085 C ATOM 7 C LIG 1 -2.602 3.061 -0.959 0.00 0.00 +0.016 C ATOM 8 C LIG 1 -1.287 2.792 1.928 0.00 0.00 +0.085 C ATOM 9 C LIG 1 -2.494 1.932 2.291 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -2.268 0.442 2.038 0.00 0.00 +0.007 C ATOM 11 C LIG 1 -0.931 0.162 1.349 0.00 0.00 +0.022 C ATOM 12 C LIG 1 -2.764 1.560 -1.195 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -0.768 -1.283 0.904 0.00 0.00 +0.115 C ENDROOT BRANCH 1 14 ATOM 14 S LIG 1 -2.531 -3.034 -0.214 0.00 0.00 +0.061 S ATOM 15 O LIG 1 -1.816 -4.021 0.569 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 -3.007 -3.337 -1.547 0.00 0.00 -0.153 OA BRANCH 14 21 ATOM 17 C LIG 1 -7.404 -1.337 2.992 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -6.210 -1.778 2.198 0.00 0.00 -0.050 A ATOM 19 C LIG 1 -6.129 -1.493 0.828 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -5.008 -1.878 0.090 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -3.951 -2.530 0.732 0.00 0.00 +0.106 A ATOM 22 C LIG 1 -4.022 -2.828 2.095 0.00 0.00 +0.029 A ATOM 23 C LIG 1 -5.146 -2.440 2.827 0.00 0.00 +0.005 A ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 2 24 ATOM 24 C LIG 1 -0.826 -1.253 -2.608 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 0.649 -1.609 -2.395 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 1.614 -0.427 -2.525 0.00 0.00 +0.076 C BRANCH 26 27 ATOM 27 C LIG 1 3.051 -0.864 -2.565 0.00 0.00 +0.132 A ATOM 28 N LIG 1 4.149 -0.029 -2.499 0.00 0.00 -0.196 N ATOM 29 C LIG 1 5.302 -0.786 -2.580 0.00 0.00 +0.092 A ATOM 30 C LIG 1 4.821 -2.088 -2.714 0.00 0.00 +0.092 A ATOM 31 C LIG 1 5.715 -3.162 -2.826 0.00 0.00 +0.045 A ATOM 32 C LIG 1 7.084 -2.893 -2.798 0.00 0.00 +0.020 A ATOM 33 C LIG 1 7.560 -1.590 -2.663 0.00 0.00 +0.017 A ATOM 34 BR LIG 1 8.314 -4.323 -2.945 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 6.678 -0.508 -2.551 0.00 0.00 +0.031 A ATOM 36 N LIG 1 3.452 -2.116 -2.701 0.00 0.00 -0.231 NA BRANCH 28 37 ATOM 37 S LIG 1 4.082 1.615 -2.090 0.00 0.00 +0.086 S ATOM 38 O LIG 1 2.894 2.127 -2.748 0.00 0.00 -0.148 OA ATOM 39 O LIG 1 5.390 2.182 -2.350 0.00 0.00 -0.148 OA BRANCH 37 40 ATOM 40 C LIG 1 3.819 1.648 -0.338 0.00 0.00 +0.111 A ATOM 41 C LIG 1 2.915 2.574 0.186 0.00 0.00 +0.029 A ATOM 42 C LIG 1 2.673 2.603 1.560 0.00 0.00 +0.005 A ATOM 43 C LIG 1 3.321 1.703 2.416 0.00 0.00 -0.050 A ATOM 44 C LIG 1 3.069 1.748 3.894 0.00 0.00 +0.044 C ATOM 45 C LIG 1 4.249 0.800 1.882 0.00 0.00 +0.005 A ATOM 46 C LIG 1 4.501 0.770 0.509 0.00 0.00 +0.029 A ENDBRANCH 37 40 ENDBRANCH 28 37 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8