REMARK Name = BDB011577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.324 0.403 0.258 0.00 0.00 +0.147 A ATOM 2 N LIG 1 1.203 -0.349 -0.089 0.00 0.00 -0.321 N ATOM 3 C LIG 1 0.149 0.169 0.637 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -1.290 -0.189 0.675 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.990 0.593 1.747 0.00 0.00 -0.239 N ATOM 6 C LIG 1 -1.348 1.548 2.554 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -0.024 1.799 2.332 0.00 0.00 -0.252 N ATOM 8 H LIG 1 0.444 2.475 2.915 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -1.890 2.171 3.470 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 0.706 1.120 1.424 0.00 0.00 +0.150 A ATOM 11 N LIG 1 2.018 1.296 1.189 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -3.404 0.340 1.945 0.00 0.00 +0.075 A ATOM 13 C LIG 1 -3.965 -0.944 1.837 0.00 0.00 +0.163 A ATOM 14 F LIG 1 -3.177 -2.014 1.641 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -5.340 -1.151 1.985 0.00 0.00 +0.078 A ATOM 16 CL LIG 1 -6.002 -2.736 1.841 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 -6.190 -0.083 2.252 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -5.658 1.197 2.375 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -4.282 1.403 2.223 0.00 0.00 +0.026 A ENDBRANCH 5 12 BRANCH 4 20 ATOM 20 C LIG 1 -1.979 -0.044 -0.697 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -2.098 1.174 -1.413 0.00 0.00 -0.044 A ATOM 22 C LIG 1 -1.548 2.485 -0.917 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -2.745 1.177 -2.666 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -3.278 0.008 -3.203 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -4.062 0.047 -4.733 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -3.178 -1.188 -2.509 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.535 -1.212 -1.271 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 29 ATOM 28 C LIG 1 4.637 -0.552 0.270 0.00 0.00 +0.131 A ATOM 29 C LIG 1 3.664 0.274 -0.310 0.00 0.00 +0.059 A ATOM 30 C LIG 1 4.016 1.052 -1.422 0.00 0.00 +0.015 A ATOM 31 C LIG 1 5.296 0.961 -1.976 0.00 0.00 +0.001 A ATOM 32 C LIG 1 6.239 0.099 -1.417 0.00 0.00 +0.004 A ATOM 33 C LIG 1 5.910 -0.661 -0.295 0.00 0.00 +0.046 A BRANCH 28 35 ATOM 34 C LIG 1 4.713 -0.667 2.559 0.00 0.00 +0.277 C ATOM 35 O LIG 1 4.338 -1.338 1.354 0.00 0.00 -0.494 OA ENDBRANCH 28 35 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.115 -1.461 -1.033 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.213 -1.006 -2.489 0.00 0.00 +0.030 C ATOM 38 C LIG 1 2.063 -2.623 -0.737 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 5