REMARK Name = BDB017916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.279 -1.357 -0.232 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.851 -0.164 0.379 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.526 0.212 0.236 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.154 1.390 0.780 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.483 1.305 0.410 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.748 0.145 -0.449 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.401 2.254 1.435 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.401 -0.531 -0.485 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.004 -1.699 -1.092 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.862 -2.456 -1.776 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.332 -2.114 -0.967 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.162 0.567 -1.873 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.466 1.573 -2.575 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.839 1.936 -3.873 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.910 1.297 -4.491 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.369 1.747 -6.087 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.608 0.295 -3.825 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.233 -0.069 -2.529 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.729 -1.827 -0.085 0.00 0.00 +0.101 C ATOM 20 C LIG 1 4.010 -2.184 1.380 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 3.926 -3.040 -0.836 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 4.892 -3.054 -1.004 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.723 -0.769 -0.670 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 7.836 2.608 -0.887 0.00 0.00 +0.105 C ATOM 25 N LIG 1 7.126 1.338 -0.795 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 6.998 0.695 -2.116 0.00 0.00 +0.099 C ATOM 27 C LIG 1 6.733 -0.834 -2.052 0.00 0.00 +0.100 C ATOM 28 N LIG 1 6.102 -1.321 -0.803 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 6.958 -0.899 0.337 0.00 0.00 +0.100 C ATOM 30 C LIG 1 7.762 0.421 0.158 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -2.781 -0.639 0.136 0.00 0.00 -0.347 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.506 -1.356 1.329 0.00 0.00 +0.172 C BRANCH 32 33 ATOM 33 C LIG 1 -3.548 -2.446 1.486 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -4.997 -2.039 1.679 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -4.224 -2.589 2.841 0.00 0.00 +0.012 C BRANCH 33 36 ATOM 36 C LIG 1 -3.270 -3.699 0.689 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 O LIG 1 -3.592 -3.470 -0.674 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 -3.043 -4.071 -1.206 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 39 ATOM 39 C LIG 1 -2.463 2.354 0.669 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -3.285 2.118 1.923 0.00 0.00 -0.005 A ATOM 41 C LIG 1 -4.697 2.077 1.944 0.00 0.00 +0.094 A ATOM 42 C LIG 1 -5.385 1.803 3.136 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -4.674 1.606 4.318 0.00 0.00 +0.043 A ATOM 44 CL LIG 1 -5.524 1.270 5.776 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -3.289 1.695 4.334 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -2.603 1.957 3.148 0.00 0.00 +0.008 A BRANCH 41 47 ATOM 47 S LIG 1 -5.626 2.457 0.467 0.00 0.00 -0.006 S ATOM 48 O LIG 1 -5.182 3.773 0.047 0.00 0.00 -0.170 OA ATOM 49 O LIG 1 -5.513 1.306 -0.404 0.00 0.00 -0.170 OA ATOM 50 C LIG 1 -7.331 2.616 0.910 0.00 0.00 +0.200 C ENDBRANCH 41 47 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 13