REMARK Name = BDB030460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.094 1.532 -0.640 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -0.167 2.007 0.753 0.00 0.00 +0.256 A ATOM 3 O LIG 1 0.780 2.302 1.479 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -1.503 2.100 1.144 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -1.774 2.682 2.456 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -2.584 1.702 0.338 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -2.310 1.274 -0.920 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -0.953 1.219 -1.417 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.447 0.877 -1.811 0.00 0.00 +0.248 C ATOM 10 N LIG 1 -3.250 -0.315 -2.477 0.00 0.00 -0.308 N ATOM 11 H LIG 1 -2.441 -0.879 -2.251 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -4.468 1.555 -1.884 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -4.248 -0.879 -3.329 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -4.186 -0.668 -4.816 0.00 0.00 +0.024 C ATOM 15 C LIG 1 -3.915 -2.028 -4.242 0.00 0.00 +0.024 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 16 ATOM 16 N LIG 1 -3.892 1.780 0.827 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -4.553 2.015 0.069 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 -4.502 0.733 1.582 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -5.896 0.750 1.758 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -6.623 1.706 1.158 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -6.558 -0.203 2.528 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -5.814 -1.194 3.159 0.00 0.00 +0.016 A ATOM 23 I LIG 1 -6.774 -2.629 4.314 0.00 0.00 -0.044 I ATOM 24 C LIG 1 -4.426 -1.226 3.026 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -3.773 -0.261 2.248 0.00 0.00 +0.027 A ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 1 26 ATOM 26 C LIG 1 1.522 1.506 -1.114 0.00 0.00 +0.078 C BRANCH 26 30 ATOM 27 C LIG 1 4.341 -0.315 0.706 0.00 0.00 +0.083 A ATOM 28 C LIG 1 3.554 0.693 0.139 0.00 0.00 +0.149 A ATOM 29 F LIG 1 3.973 1.966 0.228 0.00 0.00 -0.203 F ATOM 30 C LIG 1 2.353 0.396 -0.513 0.00 0.00 -0.006 A ATOM 31 C LIG 1 1.971 -0.951 -0.620 0.00 0.00 +0.007 A ATOM 32 C LIG 1 2.762 -1.963 -0.067 0.00 0.00 +0.002 A ATOM 33 C LIG 1 3.950 -1.647 0.595 0.00 0.00 +0.027 A BRANCH 27 34 ATOM 34 N LIG 1 5.596 0.021 1.316 0.00 0.00 -0.218 N ATOM 35 H LIG 1 5.601 0.979 1.684 0.00 0.00 +0.173 HD BRANCH 34 36 ATOM 36 S LIG 1 6.965 -0.139 0.321 0.00 0.00 +0.043 S ATOM 37 O LIG 1 6.576 -0.577 -1.001 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 7.740 1.065 0.531 0.00 0.00 -0.155 OA BRANCH 36 40 ATOM 39 C LIG 1 9.126 -1.805 0.486 0.00 0.00 +0.030 C ATOM 40 C LIG 1 7.802 -1.483 1.152 0.00 0.00 +0.185 C ENDBRANCH 36 40 ENDBRANCH 34 36 ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 9