REMARK Name = BDB033341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.630 -0.323 -0.972 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.477 0.404 -1.416 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.806 0.092 -0.061 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.293 1.306 0.715 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.056 1.758 0.145 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.067 0.689 0.090 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.560 -0.465 -0.665 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.247 -1.023 -0.112 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.195 -0.400 0.390 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.318 -2.092 -1.134 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.308 -1.320 -1.710 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.956 -1.479 -3.006 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -3.590 -2.432 -3.703 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -4.532 -3.257 -3.235 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -4.884 -3.055 -1.950 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.657 -1.895 0.183 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -7.055 -1.446 0.180 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.937 -2.194 0.579 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -6.089 -3.239 1.494 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.362 -3.570 1.962 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -8.469 -2.849 1.521 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -9.687 -3.179 1.970 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -8.332 -1.792 0.631 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.329 0.863 -0.382 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.942 -0.334 -0.777 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -7.407 -0.538 -1.896 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -6.208 1.907 -1.425 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.527 2.649 -1.659 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -5.070 2.902 -1.194 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -7.234 1.863 1.719 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -6.060 1.191 1.027 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.602 0.361 1.425 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.741 -0.702 1.460 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.766 -0.485 0.477 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 5.550 0.689 0.709 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.323 0.558 2.026 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.342 0.305 3.176 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.366 -0.831 2.857 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.236 -0.606 1.951 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 6.866 -1.415 1.450 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.890 -0.362 1.762 0.00 0.00 +0.060 S ATOM 42 O LIG 1 9.474 -1.687 1.713 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 9.273 0.551 2.822 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 9.114 0.431 0.208 0.00 0.00 +0.124 A ATOM 45 C LIG 1 8.881 -0.213 -0.959 0.00 0.00 +0.042 A ATOM 46 C LIG 1 8.402 -1.626 -1.161 0.00 0.00 +0.065 C ATOM 47 N LIG 1 9.080 0.478 -2.147 0.00 0.00 -0.325 N ATOM 48 H LIG 1 8.912 0.017 -3.035 0.00 0.00 +0.169 HD ATOM 49 C LIG 1 9.504 1.779 -2.250 0.00 0.00 +0.249 A ATOM 50 O LIG 1 9.657 2.349 -3.323 0.00 0.00 -0.268 OA ATOM 51 C LIG 1 9.764 2.470 -0.969 0.00 0.00 +0.072 A ATOM 52 C LIG 1 9.573 1.815 0.184 0.00 0.00 +0.035 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11