REMARK Name = BDB009659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.107 0.657 0.801 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.086 -0.425 0.456 0.00 0.00 +0.132 C ATOM 3 C LIG 1 -2.349 0.007 -0.353 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -2.752 1.446 -0.050 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.576 2.410 -0.259 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.099 3.828 0.068 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.481 2.011 0.730 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.070 2.879 1.412 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.470 -1.598 -0.323 0.00 0.00 +0.062 A ATOM 10 N LIG 1 0.121 -1.329 -1.517 0.00 0.00 -0.257 NA ATOM 11 C LIG 1 0.600 -2.379 -2.230 0.00 0.00 +0.131 A ATOM 12 C LIG 1 0.503 -3.698 -1.822 0.00 0.00 +0.059 A ATOM 13 CL LIG 1 1.131 -4.971 -2.785 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 -0.125 -3.967 -0.615 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -0.626 -2.908 0.143 0.00 0.00 +0.026 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.524 -0.951 -0.145 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.926 -1.790 -1.198 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.977 -2.690 -1.025 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.447 -3.715 -2.324 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.644 -2.771 0.195 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.255 -1.946 1.249 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.201 -1.044 1.082 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.990 0.392 1.802 0.00 0.00 +0.090 C BRANCH 23 25 ATOM 24 C LIG 1 2.104 -1.198 3.494 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.171 -1.066 2.292 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.370 1.041 1.403 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 N LIG 1 3.239 0.218 0.539 0.00 0.00 -0.296 NA ATOM 28 C LIG 1 2.850 0.290 -0.886 0.00 0.00 +0.112 C ATOM 29 C LIG 1 3.771 1.175 -1.741 0.00 0.00 +0.175 C ATOM 30 O LIG 1 5.140 0.748 -1.722 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 5.513 0.132 -0.481 0.00 0.00 +0.175 C ATOM 32 C LIG 1 4.657 0.607 0.702 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.016 2.350 -1.696 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -0.099 3.494 -2.033 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -0.426 4.537 -2.574 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 1.173 3.280 -1.660 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 1.631 4.120 -1.875 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9