REMARK Name = BDB054302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.999 0.837 0.441 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -1.500 -0.014 1.427 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.134 -0.025 1.732 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.756 0.815 1.054 0.00 0.00 -0.046 A ATOM 5 C LIG 1 0.259 1.659 0.056 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.106 1.668 -0.246 0.00 0.00 +0.023 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -5.592 0.493 -0.045 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -5.451 0.768 -1.004 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -4.439 0.303 0.705 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -3.358 0.900 0.068 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -3.588 1.575 -0.645 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -4.382 -0.299 1.768 0.00 0.00 -0.252 OA BRANCH 7 15 ATOM 13 C LIG 1 -9.242 -0.043 -0.433 0.00 0.00 -0.043 A ATOM 14 C LIG 1 -7.895 0.269 -0.689 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -6.913 0.145 0.306 0.00 0.00 +0.035 A ATOM 16 C LIG 1 -7.292 -0.287 1.576 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -8.626 -0.601 1.846 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -9.594 -0.482 0.850 0.00 0.00 +0.004 A BRANCH 13 20 ATOM 19 C LIG 1 -10.918 -1.247 -1.882 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -10.275 0.099 -1.537 0.00 0.00 +0.013 C ATOM 21 C LIG 1 -11.341 1.138 -1.181 0.00 0.00 +0.012 C ENDBRANCH 13 20 ENDBRANCH 7 15 ENDBRANCH 1 10 BRANCH 4 22 ATOM 22 C LIG 1 2.230 0.784 1.374 0.00 0.00 +0.054 C BRANCH 22 23 ATOM 23 C LIG 1 2.976 -0.277 0.556 0.00 0.00 +0.107 C BRANCH 23 24 ATOM 24 N LIG 1 4.398 -0.241 0.883 0.00 0.00 -0.328 N ATOM 25 H LIG 1 4.816 0.685 0.909 0.00 0.00 +0.147 HD BRANCH 24 26 ATOM 26 C LIG 1 5.202 -1.168 0.221 0.00 0.00 +0.134 A ATOM 27 C LIG 1 6.583 -0.983 0.055 0.00 0.00 +0.098 A ATOM 28 C LIG 1 7.270 -1.989 -0.604 0.00 0.00 +0.234 A ATOM 29 O LIG 1 8.589 -1.675 -0.699 0.00 0.00 -0.435 OA ATOM 30 C LIG 1 8.774 -0.463 -0.093 0.00 0.00 +0.157 A ATOM 31 N LIG 1 6.765 -3.124 -1.104 0.00 0.00 -0.200 NA ATOM 32 C LIG 1 5.449 -3.205 -0.889 0.00 0.00 +0.227 A ATOM 33 C LIG 1 7.558 0.001 0.376 0.00 0.00 +0.099 A ATOM 34 CL LIG 1 7.223 1.479 1.156 0.00 0.00 -0.079 Cl ATOM 35 N LIG 1 4.659 -2.307 -0.272 0.00 0.00 -0.220 NA BRANCH 30 36 ATOM 36 C LIG 1 10.152 0.023 -0.095 0.00 0.00 +0.019 A ATOM 37 C LIG 1 10.643 0.830 0.942 0.00 0.00 +0.011 A ATOM 38 C LIG 1 11.963 1.292 0.926 0.00 0.00 +0.001 A ATOM 39 C LIG 1 12.811 0.951 -0.124 0.00 0.00 +0.000 A ATOM 40 C LIG 1 12.343 0.145 -1.158 0.00 0.00 +0.001 A ATOM 41 C LIG 1 11.024 -0.317 -1.142 0.00 0.00 +0.011 A ENDBRANCH 30 36 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 8