REMARK Name = BDB030446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.282 -0.925 -1.441 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -1.260 0.389 -2.140 0.00 0.00 +0.256 A ATOM 3 O LIG 1 -0.359 0.631 -2.941 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -2.283 1.289 -1.820 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -2.212 2.602 -2.457 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -3.316 1.009 -0.903 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -3.346 -0.222 -0.323 0.00 0.00 +0.077 A ATOM 8 C LIG 1 -2.294 -1.183 -0.604 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -4.402 -0.678 0.664 0.00 0.00 +0.270 C ATOM 10 N LIG 1 -5.639 -0.102 0.529 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -5.863 0.446 -0.296 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -4.134 -1.554 1.488 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -6.717 -0.786 1.134 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -7.050 -0.112 2.344 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -4.293 1.972 -0.645 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -4.496 2.541 -1.470 0.00 0.00 +0.154 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.257 2.851 0.480 0.00 0.00 +0.068 A ATOM 18 C LIG 1 -5.079 3.993 0.464 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -5.792 4.263 -0.641 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -5.164 4.863 1.546 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -4.428 4.583 2.692 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -4.538 5.856 4.329 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -3.620 3.446 2.750 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -3.542 2.580 1.652 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 -0.175 -1.900 -1.735 0.00 0.00 +0.078 C BRANCH 25 29 ATOM 26 C LIG 1 3.484 -0.928 -1.496 0.00 0.00 +0.175 A ATOM 27 C LIG 1 2.264 -1.333 -2.030 0.00 0.00 +0.168 A ATOM 28 F LIG 1 2.158 -1.578 -3.345 0.00 0.00 -0.202 F ATOM 29 C LIG 1 1.166 -1.480 -1.185 0.00 0.00 -0.003 A ATOM 30 C LIG 1 1.361 -1.240 0.181 0.00 0.00 +0.026 A ATOM 31 C LIG 1 2.619 -0.846 0.622 0.00 0.00 +0.113 A ATOM 32 N LIG 1 3.689 -0.684 -0.187 0.00 0.00 -0.236 NA BRANCH 26 33 ATOM 33 N LIG 1 4.641 -0.834 -2.320 0.00 0.00 -0.187 N ATOM 34 H LIG 1 4.366 -0.575 -3.269 0.00 0.00 +0.176 HD BRANCH 33 35 ATOM 35 S LIG 1 5.480 -2.277 -2.472 0.00 0.00 +0.111 S ATOM 36 O LIG 1 4.727 -3.384 -1.936 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 5.989 -2.284 -3.824 0.00 0.00 -0.138 OA BRANCH 35 38 ATOM 38 N LIG 1 6.799 -1.982 -1.495 0.00 0.00 -0.175 NA ATOM 39 H LIG 1 7.414 -1.290 -1.919 0.00 0.00 +0.149 HD BRANCH 38 40 ATOM 40 C LIG 1 6.582 -1.819 -0.050 0.00 0.00 +0.135 C BRANCH 40 41 ATOM 41 C LIG 1 7.859 -2.185 0.715 0.00 0.00 +0.176 C BRANCH 41 43 ATOM 42 C LIG 1 7.040 -2.762 2.870 0.00 0.00 +0.194 C ATOM 43 O LIG 1 7.777 -1.823 2.097 0.00 0.00 -0.382 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 12