REMARK Name = BDB042392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.314 0.611 0.230 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.629 -0.535 -0.244 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.241 -0.492 -0.429 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.497 0.660 -0.124 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -1.189 1.782 0.359 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.577 1.760 0.533 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.284 2.498 3.083 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -7.063 1.752 1.848 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -6.545 0.390 2.111 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.035 0.207 1.842 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.715 0.518 0.425 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -5.515 1.626 -0.152 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.174 2.505 0.935 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 0.965 0.688 -0.306 0.00 0.00 -0.018 A ATOM 15 C LIG 1 1.780 -0.329 0.211 0.00 0.00 +0.010 A ATOM 16 C LIG 1 3.169 -0.301 0.041 0.00 0.00 +0.024 A ATOM 17 C LIG 1 3.784 0.747 -0.652 0.00 0.00 +0.033 A ATOM 18 C LIG 1 2.985 1.762 -1.173 0.00 0.00 +0.024 A ATOM 19 C LIG 1 1.593 1.732 -1.002 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 5.188 0.699 -0.779 0.00 0.00 -0.285 N ATOM 21 H LIG 1 5.633 -0.103 -0.353 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 6.013 1.623 -1.396 0.00 0.00 +0.220 C ATOM 23 O LIG 1 5.655 2.664 -1.938 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 7.495 1.251 -1.370 0.00 0.00 +0.080 C ATOM 25 C LIG 1 8.053 1.181 0.059 0.00 0.00 +0.041 C ATOM 26 C LIG 1 9.072 0.059 0.218 0.00 0.00 +0.160 C ATOM 27 O LIG 1 9.918 0.011 -0.923 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 9.248 -0.393 -2.117 0.00 0.00 +0.160 C ATOM 29 C LIG 1 7.762 -0.044 -2.140 0.00 0.00 +0.041 C ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 4 14 BRANCH 2 30 ATOM 30 N LIG 1 -3.409 -1.666 -0.605 0.00 0.00 -0.296 N ATOM 31 H LIG 1 -4.371 -1.470 -0.315 0.00 0.00 +0.154 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.112 -3.036 -0.381 0.00 0.00 +0.148 A ATOM 33 C LIG 1 -4.046 -3.968 -0.847 0.00 0.00 +0.102 A ATOM 34 C LIG 1 -3.743 -5.279 -0.503 0.00 0.00 +0.155 A ATOM 35 CL LIG 1 -4.812 -6.574 -0.899 0.00 0.00 -0.060 Cl ATOM 36 N LIG 1 -2.623 -5.691 0.117 0.00 0.00 -0.222 NA ATOM 37 C LIG 1 -1.781 -4.711 0.444 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -1.966 -3.403 0.228 0.00 0.00 -0.219 NA BRANCH 33 39 ATOM 39 N LIG 1 -5.285 -3.562 -1.402 0.00 0.00 -0.353 N ATOM 40 H LIG 1 -5.185 -2.699 -1.936 0.00 0.00 +0.143 HD ATOM 41 H LIG 1 -5.727 -4.302 -1.947 0.00 0.00 +0.143 HD ENDBRANCH 33 39 ENDBRANCH 30 32 ENDBRANCH 2 30 TORSDOF 7