REMARK Name = BDB053849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.025 1.529 1.374 0.00 0.00 -0.294 N ATOM 2 C LIG 1 2.001 0.563 1.674 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.762 -0.350 2.466 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 3.380 0.735 1.023 0.00 0.00 +0.125 C ATOM 5 C LIG 1 4.234 -0.555 0.900 0.00 0.00 +0.104 C ATOM 6 C LIG 1 5.718 -0.192 0.581 0.00 0.00 +0.055 C ATOM 7 C LIG 1 5.894 1.250 0.113 0.00 0.00 +0.084 C ATOM 8 N LIG 1 5.379 2.232 1.066 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 6.104 2.476 1.744 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 4.188 1.777 1.803 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 3.613 -1.495 -0.145 0.00 0.00 -0.013 A ATOM 12 C LIG 1 2.762 -2.546 0.246 0.00 0.00 +0.046 A ATOM 13 C LIG 1 2.199 -3.403 -0.699 0.00 0.00 +0.142 A ATOM 14 F LIG 1 1.430 -4.415 -0.270 0.00 0.00 -0.204 F ATOM 15 C LIG 1 2.441 -3.219 -2.055 0.00 0.00 +0.076 A ATOM 16 CL LIG 1 1.758 -4.273 -3.231 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 3.250 -2.164 -2.470 0.00 0.00 +0.023 A ATOM 18 C LIG 1 3.828 -1.309 -1.524 0.00 0.00 +0.008 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 4.341 -1.231 2.164 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 4.637 -2.142 1.998 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 1.218 2.628 0.452 0.00 0.00 +0.077 C ATOM 22 C LIG 1 1.339 2.396 -1.035 0.00 0.00 +0.024 C ATOM 23 C LIG 1 0.148 3.116 -0.495 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 -0.186 1.551 2.204 0.00 0.00 +0.143 C BRANCH 24 29 ATOM 25 C LIG 1 -2.533 -0.918 0.457 0.00 0.00 -0.044 A ATOM 26 C LIG 1 -3.696 -0.143 0.358 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -3.737 1.159 0.860 0.00 0.00 +0.121 A ATOM 28 C LIG 1 -2.598 1.697 1.458 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -1.408 0.949 1.545 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -1.393 -0.363 1.050 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 C LIG 1 -2.508 -2.325 -0.089 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -1.916 -2.374 -1.499 0.00 0.00 +0.033 C BRANCH 32 33 ATOM 33 C LIG 1 -2.077 -3.750 -2.138 0.00 0.00 +0.160 C BRANCH 33 35 ATOM 34 C LIG 1 -1.523 -6.027 -1.890 0.00 0.00 +0.193 C ATOM 35 O LIG 1 -1.454 -4.730 -1.315 0.00 0.00 -0.383 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 25 31 BRANCH 27 36 ATOM 36 O LIG 1 -4.939 1.792 0.701 0.00 0.00 -0.490 OA BRANCH 36 37 ATOM 37 C LIG 1 -5.050 3.125 1.210 0.00 0.00 +0.257 C BRANCH 37 38 ATOM 38 C LIG 1 -6.459 3.651 0.924 0.00 0.00 +0.200 C BRANCH 38 39 ATOM 39 O LIG 1 -6.596 4.208 -0.389 0.00 0.00 -0.380 OA ATOM 40 C LIG 1 -6.572 3.231 -1.421 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 27 36 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 14