REMARK Name = BDB005265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.347 0.254 -1.057 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.635 0.367 0.150 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.643 0.666 -0.212 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.954 0.979 0.395 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.737 1.274 -0.846 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.949 1.217 -2.025 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.242 1.508 -3.173 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.647 0.799 -1.564 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.573 0.567 -2.094 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.092 1.708 -0.805 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.059 1.300 -1.750 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.809 0.282 -2.833 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.368 1.821 -1.671 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.739 2.688 -0.647 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.802 3.046 0.309 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.248 4.105 1.591 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.495 2.564 0.236 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.568 -0.157 1.192 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.063 0.085 2.486 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.646 -0.945 3.230 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.743 -2.224 2.688 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.455 -3.490 3.608 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.267 -2.482 1.405 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.686 -1.454 0.659 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.394 -1.188 -0.712 0.00 0.00 +0.230 A ATOM 26 C LIG 1 2.765 -0.062 -1.199 0.00 0.00 +0.097 A ATOM 27 C LIG 1 3.596 0.765 -1.915 0.00 0.00 +0.131 A ATOM 28 N LIG 1 4.920 0.554 -2.081 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.454 -0.553 -1.540 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.715 -1.435 -0.849 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 6.813 -0.806 -1.719 0.00 0.00 -0.306 N ATOM 32 C LIG 1 7.398 -1.718 -0.751 0.00 0.00 +0.132 C ATOM 33 C LIG 1 7.604 0.355 -2.094 0.00 0.00 +0.132 C ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 3.310 -3.327 0.254 0.00 0.00 +0.279 C ATOM 35 O LIG 1 2.624 -2.110 -0.025 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.200 0.324 1.496 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.716 -0.875 2.310 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.984 1.634 2.258 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6