REMARK Name = BDB017937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.516 0.365 -0.777 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -1.613 -0.945 -0.086 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -0.365 -1.527 0.089 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.102 -2.639 0.502 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.641 -0.562 -0.337 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.025 -0.673 -0.258 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.814 0.413 -0.668 0.00 0.00 -0.010 A ATOM 8 C LIG 1 2.142 1.562 -1.164 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.747 1.630 -1.230 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.171 2.748 -1.688 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.014 0.554 -0.831 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.184 1.476 0.054 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.828 1.669 1.407 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.429 2.666 2.181 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.396 3.491 1.615 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.144 4.710 2.568 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.762 3.329 0.283 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.159 2.331 -0.491 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.653 0.855 -3.170 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -2.142 0.148 -2.045 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 4.356 0.385 -0.648 0.00 0.00 +0.122 C ATOM 22 C LIG 1 4.821 0.083 -2.085 0.00 0.00 +0.050 C BRANCH 21 23 ATOM 23 C LIG 1 5.032 -0.610 0.374 0.00 0.00 +0.148 C ATOM 24 C LIG 1 6.570 -0.617 0.260 0.00 0.00 +0.072 C ATOM 25 C LIG 1 7.178 -1.207 1.522 0.00 0.00 +0.163 C ATOM 26 O LIG 1 6.912 -0.412 2.676 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 5.706 0.344 2.623 0.00 0.00 +0.163 C ATOM 28 C LIG 1 4.610 -0.359 1.838 0.00 0.00 +0.072 C ATOM 29 F LIG 1 4.631 -1.885 0.055 0.00 0.00 -0.238 F ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 O LIG 1 4.822 1.713 -0.334 0.00 0.00 -0.381 OA ATOM 31 H LIG 1 4.237 2.088 0.347 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 7 21 BRANCH 2 32 ATOM 32 C LIG 1 -2.817 -1.801 -0.033 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 -4.080 -1.049 0.375 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -5.014 -0.563 -0.555 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -6.146 0.139 -0.131 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -6.354 0.367 1.226 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -7.736 1.252 1.742 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -5.446 -0.109 2.166 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.317 -0.814 1.742 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -2.949 -2.683 -1.289 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 -3.958 -3.776 -1.085 0.00 0.00 +0.307 C ATOM 42 O LIG 1 -4.260 -4.324 -0.039 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -4.524 -4.169 -2.244 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -5.130 -4.892 -1.976 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 10