REMARK Name = BDB057619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.455 -4.284 2.953 0.00 0.00 +0.059 S ATOM 2 O LIG 1 0.564 -5.540 2.245 0.00 0.00 -0.153 OA ATOM 3 O LIG 1 0.229 -4.221 4.379 0.00 0.00 -0.153 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.793 -3.291 2.172 0.00 0.00 +0.105 A ATOM 5 C LIG 1 -1.079 -2.026 2.695 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.051 -1.234 2.079 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -2.747 -1.703 0.955 0.00 0.00 +0.086 A ATOM 8 C LIG 1 -2.445 -2.972 0.445 0.00 0.00 +0.031 A ATOM 9 C LIG 1 -1.474 -3.773 1.052 0.00 0.00 +0.030 A BRANCH 7 10 ATOM 10 N LIG 1 -3.703 -0.900 0.310 0.00 0.00 -0.149 NA ATOM 11 N LIG 1 -4.757 -0.865 0.982 0.00 0.00 -0.149 NA BRANCH 11 12 ATOM 12 C LIG 1 -5.723 -0.053 0.360 0.00 0.00 +0.086 A ATOM 13 C LIG 1 -6.188 -0.298 -0.932 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -7.175 0.519 -1.507 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -7.739 1.610 -0.822 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -7.276 1.813 0.490 0.00 0.00 +0.025 A ATOM 17 C LIG 1 -6.289 1.002 1.071 0.00 0.00 +0.031 A BRANCH 15 18 ATOM 18 N LIG 1 -8.732 2.413 -1.395 0.00 0.00 -0.336 N ATOM 19 C LIG 1 -9.106 3.664 -0.739 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -8.915 2.381 -2.846 0.00 0.00 +0.129 C ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 7 10 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 1.831 -3.397 2.641 0.00 0.00 -0.184 NA ATOM 22 H LIG 1 2.421 -3.228 3.455 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.497 -3.588 1.356 0.00 0.00 +0.164 C BRANCH 23 27 ATOM 24 N LIG 1 4.055 -0.431 0.501 0.00 0.00 -0.251 N ATOM 25 N LIG 1 5.054 -1.071 1.133 0.00 0.00 -0.065 NA ATOM 26 N LIG 1 4.601 -2.264 1.489 0.00 0.00 -0.133 NA ATOM 27 C LIG 1 3.296 -2.368 1.077 0.00 0.00 +0.098 A ATOM 28 C LIG 1 2.932 -1.198 0.443 0.00 0.00 +0.135 A BRANCH 24 29 ATOM 29 C LIG 1 4.246 0.909 -0.008 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 C LIG 1 4.817 0.941 -1.427 0.00 0.00 +0.024 C BRANCH 30 31 ATOM 31 C LIG 1 6.241 0.392 -1.593 0.00 0.00 +0.014 C BRANCH 31 32 ATOM 32 C LIG 1 7.306 1.004 -0.686 0.00 0.00 +0.132 C BRANCH 32 33 ATOM 33 P LIG 1 7.546 2.768 -0.876 0.00 0.00 +0.369 P ATOM 34 F LIG 1 8.047 3.155 -2.314 0.00 0.00 -0.156 F ATOM 35 O LIG 1 6.332 3.576 -0.520 0.00 0.00 -0.254 OA BRANCH 33 37 ATOM 36 C LIG 1 10.085 2.614 -0.294 0.00 0.00 +0.205 C ATOM 37 O LIG 1 8.816 3.122 0.059 0.00 0.00 -0.308 OA ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 27 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 13