REMARK Name = BDB052007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.938 -0.063 0.944 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.962 1.133 0.237 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.356 1.745 0.113 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.240 0.366 0.946 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.676 -0.497 1.331 0.00 0.00 -0.240 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -3.056 1.865 -0.406 0.00 0.00 -0.008 A ATOM 7 C LIG 1 -3.341 3.190 -0.059 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -4.399 3.870 -0.674 0.00 0.00 +0.083 A ATOM 9 CL LIG 1 -4.694 5.504 -0.187 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 -5.194 3.241 -1.645 0.00 0.00 +0.138 A ATOM 11 C LIG 1 -4.907 1.918 -1.990 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -3.848 1.238 -1.376 0.00 0.00 +0.013 A BRANCH 10 13 ATOM 13 O LIG 1 -6.208 3.984 -2.191 0.00 0.00 -0.494 OA ATOM 14 C LIG 1 -7.045 3.355 -3.151 0.00 0.00 +0.277 C ENDBRANCH 10 13 ENDBRANCH 2 6 BRANCH 1 18 ATOM 15 C LIG 1 -5.318 -2.513 1.876 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -5.382 -1.131 2.065 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -4.283 -0.317 1.771 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -3.105 -0.877 1.267 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -3.039 -2.266 1.094 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -4.139 -3.080 1.392 0.00 0.00 +0.046 A BRANCH 15 22 ATOM 21 C LIG 1 -6.432 -4.603 2.069 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -6.462 -3.188 2.202 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 1 18 BRANCH 4 23 ATOM 23 C LIG 1 1.709 0.222 1.217 0.00 0.00 +0.291 C BRANCH 23 24 ATOM 24 O LIG 1 2.355 -0.002 -0.036 0.00 0.00 -0.485 OA BRANCH 24 25 ATOM 25 C LIG 1 3.717 -0.116 -0.022 0.00 0.00 +0.122 A ATOM 26 C LIG 1 4.303 -0.248 -1.283 0.00 0.00 +0.052 A ATOM 27 C LIG 1 5.694 -0.371 -1.428 0.00 0.00 -0.005 A ATOM 28 C LIG 1 6.290 -0.513 -2.802 0.00 0.00 +0.047 C ATOM 29 C LIG 1 6.510 -0.365 -0.286 0.00 0.00 +0.124 A ATOM 30 C LIG 1 5.921 -0.243 0.976 0.00 0.00 +0.049 A ATOM 31 C LIG 1 4.531 -0.118 1.107 0.00 0.00 +0.049 A BRANCH 29 32 ATOM 32 O LIG 1 7.853 -0.496 -0.516 0.00 0.00 -0.481 OA BRANCH 32 33 ATOM 33 C LIG 1 8.728 -0.348 0.594 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 10.184 -0.415 0.172 0.00 0.00 +0.343 C ATOM 35 O LIG 1 11.111 -0.772 0.886 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 10.428 0.023 -1.079 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 11.396 -0.075 -1.190 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 11