REMARK Name = BDB023560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.866 0.850 -0.374 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.765 1.294 0.387 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.537 0.683 0.194 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.741 0.964 0.854 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.664 0.076 0.342 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.103 -0.781 -0.702 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.910 1.825 1.695 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.339 -0.351 -0.713 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.398 -0.792 -1.470 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.242 -1.786 -2.351 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.654 -0.203 -1.303 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.771 -0.522 -2.065 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.450 -1.546 -2.752 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.083 -1.302 -3.976 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.042 -0.029 -4.535 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.839 0.277 -6.028 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.368 1.001 -3.887 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.738 0.757 -2.663 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.256 1.467 -0.192 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.231 2.999 -0.271 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 5.510 0.781 4.657 0.00 0.00 +0.172 C ATOM 22 N LIG 1 5.293 0.617 3.240 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.627 -0.541 2.650 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.280 -0.359 1.375 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.737 0.929 1.128 0.00 0.00 +0.025 A ATOM 26 C LIG 1 4.771 1.534 2.373 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 5.123 1.033 -1.246 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 6.021 1.305 -0.991 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.284 -2.149 -0.327 0.00 0.00 -0.342 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.697 -2.616 0.879 0.00 0.00 +0.149 C ATOM 31 C LIG 1 0.619 -3.356 0.673 0.00 0.00 +0.191 C ATOM 32 O LIG 1 0.703 -4.367 1.690 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 -0.575 -4.465 2.331 0.00 0.00 +0.162 C ATOM 34 C LIG 1 -1.555 -3.723 1.455 0.00 0.00 +0.062 C ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 35 ATOM 35 C LIG 1 -3.048 0.001 0.786 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 C LIG 1 -4.009 0.806 -0.059 0.00 0.00 +0.059 A ATOM 37 N LIG 1 -4.906 0.115 -0.808 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 -5.731 0.825 -1.614 0.00 0.00 +0.130 A ATOM 39 C LIG 1 -5.719 2.208 -1.703 0.00 0.00 +0.070 A ATOM 40 C LIG 1 -4.809 2.906 -0.912 0.00 0.00 +0.022 A ATOM 41 C LIG 1 -3.943 2.199 -0.078 0.00 0.00 +0.026 A BRANCH 39 42 ATOM 42 C LIG 1 -6.616 2.889 -2.579 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -7.346 3.450 -3.286 0.00 0.00 -0.191 NA ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 9