REMARK Name = BDB044988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.912 -1.288 -0.202 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.328 0.029 0.343 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.801 0.447 0.018 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.485 -0.543 -0.925 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.328 -1.990 -0.437 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -3.970 -2.918 -1.498 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.830 -2.331 -0.390 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.466 -3.503 -0.513 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.096 0.153 1.856 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.144 -0.942 2.734 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.952 -0.770 4.109 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.713 0.500 4.624 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.481 0.707 6.316 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.663 1.601 3.776 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.857 1.428 2.404 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.913 1.876 -0.507 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.537 2.860 0.278 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.636 4.174 -0.179 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.398 5.364 0.803 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.120 4.531 -1.421 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.501 3.565 -2.213 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.399 2.248 -1.760 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.540 -1.557 -0.548 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 24 C LIG 1 2.251 -1.960 -2.419 0.00 0.00 +0.012 C ATOM 25 C LIG 1 0.958 -1.198 -2.040 0.00 0.00 -0.017 C ATOM 26 C LIG 1 -0.131 -1.673 -3.034 0.00 0.00 +0.012 C ATOM 27 C LIG 1 1.198 0.289 -2.326 0.00 0.00 +0.012 C ENDBRANCH 23 25 BRANCH 23 28 ATOM 28 C LIG 1 1.564 -1.454 0.601 0.00 0.00 +0.211 C BRANCH 28 29 ATOM 29 S LIG 1 2.356 0.088 1.012 0.00 0.00 +0.047 S ATOM 30 O LIG 1 2.663 0.059 2.428 0.00 0.00 -0.155 OA ATOM 31 O LIG 1 1.583 1.181 0.463 0.00 0.00 -0.155 OA BRANCH 29 32 ATOM 32 N LIG 1 3.841 -0.025 0.181 0.00 0.00 -0.207 N ATOM 33 C LIG 1 4.635 1.171 0.062 0.00 0.00 +0.054 A ATOM 34 C LIG 1 5.993 0.865 0.147 0.00 0.00 -0.023 A ATOM 35 C LIG 1 6.968 1.841 -0.002 0.00 0.00 +0.005 A ATOM 36 C LIG 1 6.561 3.150 -0.257 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.199 3.456 -0.381 0.00 0.00 +0.002 A ATOM 38 C LIG 1 6.208 -0.598 0.341 0.00 0.00 +0.058 C ATOM 39 C LIG 1 4.228 2.460 -0.239 0.00 0.00 +0.025 A ATOM 40 C LIG 1 4.791 -1.096 0.657 0.00 0.00 +0.136 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 41 ATOM 41 C LIG 1 -3.937 -2.294 0.948 0.00 0.00 +0.136 C BRANCH 41 42 ATOM 42 C LIG 1 -5.440 -2.234 1.003 0.00 0.00 +0.306 C ATOM 43 O LIG 1 -6.161 -1.406 0.474 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -5.965 -3.201 1.779 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -6.931 -3.038 1.753 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 10