REMARK Name = BDB059048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.202 0.268 -0.634 0.00 0.00 -0.281 N ATOM 2 H LIG 1 1.748 0.780 0.047 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.018 -0.520 -1.431 0.00 0.00 +0.221 A ATOM 4 N LIG 1 3.323 -0.501 -1.107 0.00 0.00 -0.196 NA ATOM 5 C LIG 1 4.180 -1.248 -1.838 0.00 0.00 +0.164 A ATOM 6 C LIG 1 3.739 -2.006 -2.907 0.00 0.00 +0.181 A ATOM 7 F LIG 1 4.572 -2.754 -3.643 0.00 0.00 -0.200 F ATOM 8 C LIG 1 2.397 -1.970 -3.172 0.00 0.00 +0.156 A ATOM 9 N LIG 1 1.528 -1.240 -2.449 0.00 0.00 -0.220 NA BRANCH 5 10 ATOM 10 N LIG 1 5.564 -1.246 -1.532 0.00 0.00 -0.295 N ATOM 11 H LIG 1 5.947 -2.196 -1.616 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 6.209 -0.459 -0.553 0.00 0.00 +0.059 A ATOM 13 C LIG 1 7.040 -0.992 0.449 0.00 0.00 +0.127 A ATOM 14 C LIG 1 7.702 -0.154 1.365 0.00 0.00 +0.030 A ATOM 15 C LIG 1 7.495 1.222 1.330 0.00 0.00 +0.002 A ATOM 16 C LIG 1 6.636 1.764 0.381 0.00 0.00 +0.002 A ATOM 17 C LIG 1 6.002 0.932 -0.547 0.00 0.00 +0.025 A BRANCH 13 18 ATOM 18 S LIG 1 7.317 -2.746 0.595 0.00 0.00 +0.062 S ATOM 19 O LIG 1 8.637 -2.936 1.158 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 6.962 -3.352 -0.675 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 6.165 -3.238 1.750 0.00 0.00 -0.183 NA ATOM 22 C LIG 1 4.747 -3.158 1.351 0.00 0.00 +0.131 C ATOM 23 C LIG 1 6.392 -2.818 3.143 0.00 0.00 +0.131 C ENDBRANCH 18 21 ENDBRANCH 13 18 ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 28 ATOM 24 C LIG 1 -2.478 0.223 -1.310 0.00 0.00 +0.057 A ATOM 25 C LIG 1 -2.921 1.194 -0.382 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -1.983 1.826 0.448 0.00 0.00 +0.072 A ATOM 27 C LIG 1 -0.627 1.500 0.355 0.00 0.00 +0.143 A ATOM 28 C LIG 1 -0.178 0.537 -0.583 0.00 0.00 +0.078 A ATOM 29 C LIG 1 -1.121 -0.091 -1.408 0.00 0.00 +0.052 A BRANCH 24 31 ATOM 30 C LIG 1 -3.389 -1.364 -3.026 0.00 0.00 +0.241 C ATOM 31 N LIG 1 -3.494 -0.373 -2.087 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -4.413 -0.025 -1.833 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -2.381 -1.971 -3.366 0.00 0.00 -0.271 OA BRANCH 30 35 ATOM 34 C LIG 1 -5.747 -0.958 -3.824 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -4.687 -1.759 -3.646 0.00 0.00 +0.060 C ENDBRANCH 30 35 ENDBRANCH 24 31 BRANCH 25 36 ATOM 36 N LIG 1 -4.318 1.512 -0.347 0.00 0.00 -0.330 N ATOM 37 C LIG 1 -4.539 2.814 -0.995 0.00 0.00 +0.129 C BRANCH 36 38 ATOM 38 C LIG 1 -4.883 1.397 1.021 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 C LIG 1 -6.397 1.079 0.957 0.00 0.00 +0.102 C BRANCH 39 40 ATOM 40 N LIG 1 -7.021 0.849 2.276 0.00 0.00 -0.307 NA ATOM 41 C LIG 1 -8.358 0.273 2.103 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -7.112 2.081 3.061 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 25 36 BRANCH 27 43 ATOM 43 O LIG 1 0.368 2.063 1.126 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -0.029 3.000 2.119 0.00 0.00 +0.277 C ENDBRANCH 27 43 ENDBRANCH 1 28 TORSDOF 13