REMARK Name = BDB023592 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.113 -1.032 -1.068 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.412 -0.036 -1.763 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.038 0.061 -1.582 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.861 1.038 -2.183 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.116 0.785 -1.679 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.173 -0.388 -0.780 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.514 1.904 -2.961 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.701 -0.761 -0.736 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.013 -1.739 -0.050 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.634 -2.589 0.774 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.373 -1.877 -0.209 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.041 -1.504 -1.438 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.641 -1.334 -2.707 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.408 -2.341 -3.307 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.586 -3.556 -2.660 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.527 -4.793 -3.393 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.991 -3.773 -1.425 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.223 -2.764 -0.831 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 3.950 -2.629 -1.659 0.00 0.00 +0.047 C ATOM 20 C LIG 1 3.633 -1.191 -1.201 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 4.363 -0.812 0.140 0.00 0.00 +0.028 C ATOM 22 C LIG 1 4.099 0.668 0.529 0.00 0.00 +0.029 C ATOM 23 C LIG 1 4.647 1.036 1.899 0.00 0.00 +0.166 C ATOM 24 S LIG 1 6.406 0.819 1.997 0.00 0.00 -0.031 S ATOM 25 O LIG 1 6.772 0.824 3.401 0.00 0.00 -0.174 OA ATOM 26 O LIG 1 7.038 1.725 1.060 0.00 0.00 -0.174 OA ATOM 27 C LIG 1 6.599 -0.839 1.396 0.00 0.00 +0.166 C ATOM 28 C LIG 1 5.891 -1.061 0.067 0.00 0.00 +0.029 C ENDBRANCH 20 21 BRANCH 20 29 ATOM 29 O LIG 1 4.137 -0.325 -2.223 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 3.760 -0.613 -3.072 0.00 0.00 +0.211 HD ENDBRANCH 20 29 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 O LIG 1 -2.643 0.157 0.449 0.00 0.00 -0.345 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.064 -0.709 1.491 0.00 0.00 +0.198 C BRANCH 32 33 ATOM 33 C LIG 1 -3.282 0.052 2.782 0.00 0.00 +0.090 C ATOM 34 C LIG 1 -2.474 1.280 3.107 0.00 0.00 +0.040 C ATOM 35 C LIG 1 -3.942 1.407 2.794 0.00 0.00 +0.040 C BRANCH 33 36 ATOM 36 O LIG 1 -3.570 -0.802 3.904 0.00 0.00 -0.386 OA ATOM 37 H LIG 1 -4.169 -0.376 4.541 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 38 ATOM 38 C LIG 1 -3.140 1.824 -1.700 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 C LIG 1 -2.983 2.937 -0.676 0.00 0.00 +0.146 A ATOM 40 N LIG 1 -4.096 3.639 -0.366 0.00 0.00 -0.237 NA ATOM 41 C LIG 1 -3.941 4.673 0.494 0.00 0.00 +0.134 A ATOM 42 C LIG 1 -2.735 5.032 1.048 0.00 0.00 +0.077 A ATOM 43 CL LIG 1 -2.583 6.338 2.138 0.00 0.00 -0.080 Cl ATOM 44 C LIG 1 -1.662 4.262 0.668 0.00 0.00 +0.134 A ATOM 45 N LIG 1 -1.754 3.215 -0.180 0.00 0.00 -0.237 NA ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 10