REMARK Name = BDB008527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.388 -0.004 -0.317 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.548 -0.249 0.649 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -3.298 -0.495 -0.225 0.00 0.00 -0.043 A ATOM 4 C LIG 1 -1.941 -0.429 0.141 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -0.937 -0.035 -0.764 0.00 0.00 +0.034 A ATOM 6 C LIG 1 -1.331 0.296 -2.062 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -2.674 0.247 -2.445 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.652 -0.143 -1.532 0.00 0.00 +0.004 A BRANCH 3 11 ATOM 9 C LIG 1 -6.564 -0.276 1.519 0.00 0.00 +0.033 C ATOM 10 C LIG 1 -5.157 0.291 1.306 0.00 0.00 +0.015 C ATOM 11 C LIG 1 -4.330 -0.909 0.802 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -5.358 -1.948 0.305 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -6.712 -1.246 0.350 0.00 0.00 +0.008 C BRANCH 9 14 ATOM 14 C LIG 1 -7.689 0.755 1.659 0.00 0.00 +0.183 C BRANCH 14 15 ATOM 15 N LIG 1 -7.869 1.663 0.554 0.00 0.00 -0.306 NA ATOM 16 H LIG 1 -7.000 2.174 0.409 0.00 0.00 +0.121 HD ATOM 17 H LIG 1 -8.026 1.133 -0.301 0.00 0.00 +0.121 HD ENDBRANCH 14 15 BRANCH 14 18 ATOM 18 O LIG 1 -7.435 1.563 2.781 0.00 0.00 -0.377 OA ATOM 19 H LIG 1 -8.015 2.331 2.638 0.00 0.00 +0.211 HD ENDBRANCH 14 18 ENDBRANCH 9 14 ENDBRANCH 3 11 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 1.606 0.319 -0.908 0.00 0.00 +0.221 A ATOM 21 N LIG 1 2.670 0.226 -0.091 0.00 0.00 -0.199 NA ATOM 22 C LIG 1 3.886 0.505 -0.593 0.00 0.00 +0.128 A ATOM 23 C LIG 1 4.056 0.917 -1.895 0.00 0.00 +0.063 A ATOM 24 C LIG 1 2.920 0.990 -2.657 0.00 0.00 +0.118 A ATOM 25 N LIG 1 1.698 0.690 -2.191 0.00 0.00 -0.223 NA BRANCH 22 26 ATOM 26 N LIG 1 4.954 0.411 0.307 0.00 0.00 -0.299 N ATOM 27 H LIG 1 4.580 0.153 1.217 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 6.282 -0.017 0.131 0.00 0.00 +0.033 A ATOM 29 C LIG 1 7.217 0.298 1.128 0.00 0.00 +0.035 A ATOM 30 C LIG 1 8.567 -0.081 1.019 0.00 0.00 +0.057 A ATOM 31 C LIG 1 8.983 -0.777 -0.122 0.00 0.00 +0.012 A ATOM 32 C LIG 1 8.066 -1.100 -1.120 0.00 0.00 +0.002 A ATOM 33 C LIG 1 6.727 -0.721 -0.992 0.00 0.00 +0.023 A BRANCH 30 34 ATOM 34 C LIG 1 9.553 0.297 2.096 0.00 0.00 +0.417 C ATOM 35 F LIG 1 10.612 -0.556 2.176 0.00 0.00 -0.166 F ATOM 36 F LIG 1 9.000 0.319 3.341 0.00 0.00 -0.166 F ATOM 37 F LIG 1 10.084 1.535 1.900 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 22 26 ENDBRANCH 1 20 TORSDOF 9