REMARK Name = BDB023570 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.875 -1.013 0.776 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.847 0.461 0.709 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.613 0.694 0.387 0.00 0.00 +0.054 A ATOM 4 C LIG 1 1.261 -0.510 0.150 0.00 0.00 +0.048 A ATOM 5 C LIG 1 2.608 -0.607 -0.165 0.00 0.00 +0.020 A ATOM 6 C LIG 1 3.371 0.574 -0.240 0.00 0.00 -0.008 A ATOM 7 C LIG 1 2.716 1.803 0.026 0.00 0.00 +0.045 A ATOM 8 C LIG 1 1.355 1.854 0.341 0.00 0.00 +0.132 A ATOM 9 F LIG 1 0.788 3.038 0.603 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.310 -1.594 0.377 0.00 0.00 +0.250 C ATOM 11 O LIG 1 0.574 -2.774 0.253 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.308 1.049 2.053 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.487 0.978 3.198 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.915 1.486 4.429 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.177 2.060 4.540 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.706 2.681 6.054 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.018 2.123 3.433 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.589 1.616 2.203 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 4.867 0.533 -0.562 0.00 0.00 +0.116 C ATOM 20 C LIG 1 5.165 -0.267 -1.836 0.00 0.00 +0.052 C BRANCH 19 21 ATOM 21 C LIG 1 5.506 -0.026 0.680 0.00 0.00 +0.025 A ATOM 22 C LIG 1 6.008 -1.293 0.926 0.00 0.00 +0.114 A ATOM 23 N LIG 1 6.474 -1.288 2.209 0.00 0.00 -0.274 N ATOM 24 C LIG 1 7.074 -2.389 2.922 0.00 0.00 +0.172 C ATOM 25 N LIG 1 6.332 -0.102 2.821 0.00 0.00 -0.180 NA ATOM 26 C LIG 1 5.742 0.660 1.899 0.00 0.00 +0.141 A ENDBRANCH 19 21 BRANCH 19 27 ATOM 27 O LIG 1 5.351 1.859 -0.803 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 6.320 1.792 -0.848 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 6 19 BRANCH 1 29 ATOM 29 C LIG 1 -2.051 -1.797 1.112 0.00 0.00 +0.148 C BRANCH 29 33 ATOM 30 C LIG 1 -4.844 -2.248 -2.054 0.00 0.00 +0.214 A ATOM 31 N LIG 1 -3.571 -2.640 -2.262 0.00 0.00 -0.221 NA ATOM 32 C LIG 1 -2.710 -2.475 -1.230 0.00 0.00 +0.119 A ATOM 33 C LIG 1 -3.056 -1.928 0.003 0.00 0.00 -0.012 A ATOM 34 C LIG 1 -4.389 -1.550 0.182 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -5.298 -1.710 -0.861 0.00 0.00 +0.067 A BRANCH 30 37 ATOM 36 C LIG 1 -5.231 -2.898 -4.265 0.00 0.00 +0.279 C ATOM 37 O LIG 1 -5.782 -2.377 -3.060 0.00 0.00 -0.480 OA ENDBRANCH 30 37 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 2 38 ATOM 38 O LIG 1 -1.714 0.795 -0.379 0.00 0.00 -0.345 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.548 2.085 -0.966 0.00 0.00 +0.198 C BRANCH 39 40 ATOM 40 C LIG 1 -2.677 2.409 -1.919 0.00 0.00 +0.090 C ATOM 41 C LIG 1 -3.242 1.351 -2.829 0.00 0.00 +0.040 C ATOM 42 C LIG 1 -4.080 1.906 -1.709 0.00 0.00 +0.040 C BRANCH 40 43 ATOM 43 O LIG 1 -2.580 3.718 -2.509 0.00 0.00 -0.386 OA ATOM 44 H LIG 1 -2.956 4.396 -1.922 0.00 0.00 +0.210 HD ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 11