REMARK Name = BDB008249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.269 -0.382 -0.538 0.00 0.00 +0.128 A ATOM 2 N LIG 1 0.825 0.876 -0.394 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.422 1.077 0.075 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -1.268 0.039 0.418 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -0.814 -1.275 0.262 0.00 0.00 -0.007 A ATOM 6 C LIG 1 0.482 -1.480 -0.225 0.00 0.00 +0.052 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.676 -2.423 0.609 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -2.651 -2.916 -0.315 0.00 0.00 -0.007 A ATOM 9 C LIG 1 -3.454 -4.021 0.059 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -4.419 -4.528 -0.828 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -4.607 -3.959 -2.086 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.831 -2.877 -2.474 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -3.284 -4.612 1.316 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -2.333 -4.132 2.216 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -2.867 -2.364 -1.602 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -1.534 -3.041 1.876 0.00 0.00 +0.128 A BRANCH 16 17 ATOM 17 O LIG 1 -0.562 -2.524 2.701 0.00 0.00 -0.494 OA ATOM 18 C LIG 1 -0.657 -2.839 4.085 0.00 0.00 +0.277 C ENDBRANCH 16 17 ENDBRANCH 5 7 BRANCH 1 20 ATOM 19 C LIG 1 3.480 0.342 -1.387 0.00 0.00 +0.235 C ATOM 20 N LIG 1 2.566 -0.629 -1.011 0.00 0.00 -0.269 N ATOM 21 H LIG 1 2.832 -1.598 -1.099 0.00 0.00 +0.156 HD ATOM 22 O LIG 1 3.273 1.554 -1.428 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 4.841 -0.261 -1.846 0.00 0.00 +0.137 C ATOM 24 C LIG 1 5.479 -1.153 -0.781 0.00 0.00 +0.034 C BRANCH 23 26 ATOM 25 C LIG 1 6.411 1.565 -1.290 0.00 0.00 +0.101 C ATOM 26 N LIG 1 5.750 0.802 -2.345 0.00 0.00 -0.309 NA ATOM 27 H LIG 1 5.167 1.460 -2.872 0.00 0.00 +0.122 HD ENDBRANCH 23 26 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 3 28 ATOM 28 N LIG 1 -0.739 2.431 0.170 0.00 0.00 -0.265 N ATOM 29 H LIG 1 0.020 3.004 -0.176 0.00 0.00 +0.157 HD ATOM 30 C LIG 1 -1.922 3.007 0.577 0.00 0.00 +0.268 C ATOM 31 O LIG 1 -2.937 2.406 0.913 0.00 0.00 -0.268 OA BRANCH 30 32 ATOM 32 C LIG 1 -1.911 4.508 0.587 0.00 0.00 +0.126 A ATOM 33 N LIG 1 -3.044 5.117 0.148 0.00 0.00 -0.249 NA ATOM 34 C LIG 1 -3.054 6.472 0.157 0.00 0.00 +0.131 A ATOM 35 C LIG 1 -1.987 7.249 0.583 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -2.078 8.962 0.562 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -0.838 6.606 1.032 0.00 0.00 +0.024 A ATOM 38 C LIG 1 -0.795 5.211 1.039 0.00 0.00 +0.034 A ENDBRANCH 30 32 ENDBRANCH 3 28 TORSDOF 7