REMARK Name = BDB052088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.558 -0.629 -0.459 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.798 -0.068 0.790 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.295 0.164 1.600 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.544 -0.441 0.229 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.219 -0.826 -0.771 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.524 -1.649 -3.365 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.365 -0.963 -3.732 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.398 -0.636 -2.777 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.582 -0.984 -1.435 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.737 -1.688 -1.073 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.706 -2.014 -2.031 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.582 -2.605 -4.074 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.388 -1.902 -4.394 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.037 0.364 1.443 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.871 1.302 0.821 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -5.062 1.711 1.428 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.447 1.185 2.669 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -4.607 0.253 3.297 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.416 -0.155 2.688 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -6.721 1.642 3.336 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -6.525 2.718 4.146 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -7.287 0.681 4.120 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -7.687 2.011 2.449 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 2.042 -0.532 0.236 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.550 0.803 0.194 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.910 0.952 0.198 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.849 -0.085 0.204 0.00 0.00 +0.053 A ATOM 28 C LIG 1 6.195 0.250 0.203 0.00 0.00 +0.002 A ATOM 29 C LIG 1 7.380 -0.636 0.255 0.00 0.00 +0.095 C ATOM 30 C LIG 1 8.477 0.393 -0.034 0.00 0.00 +0.285 C ATOM 31 O LIG 1 7.964 1.730 0.223 0.00 0.00 -0.477 OA ATOM 32 C LIG 1 6.605 1.572 0.204 0.00 0.00 +0.125 A ATOM 33 C LIG 1 5.703 2.612 0.208 0.00 0.00 +0.049 A ATOM 34 C LIG 1 4.343 2.292 0.199 0.00 0.00 +0.049 A BRANCH 30 35 ATOM 35 C LIG 1 9.695 0.146 0.843 0.00 0.00 +0.346 C ATOM 36 O LIG 1 10.281 -0.924 0.921 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 10.082 1.244 1.539 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 9.470 1.990 1.352 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 9