REMARK Name = BDB045836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.258 1.442 0.285 0.00 0.00 -0.011 A ATOM 2 C LIG 1 -3.792 0.389 1.137 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -4.904 -0.171 1.773 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -4.776 -1.222 2.695 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -3.493 -1.714 2.958 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -2.369 -1.195 2.320 0.00 0.00 +0.121 A ATOM 7 N LIG 1 -6.014 0.503 1.305 0.00 0.00 -0.342 N ATOM 8 C LIG 1 -2.509 -0.133 1.423 0.00 0.00 +0.056 A ATOM 9 C LIG 1 -5.631 1.485 0.424 0.00 0.00 +0.091 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -3.429 2.351 -0.567 0.00 0.00 +0.157 C BRANCH 10 12 ATOM 11 O LIG 1 -2.508 0.495 -1.902 0.00 0.00 -0.251 OA ATOM 12 C LIG 1 -2.814 1.668 -1.766 0.00 0.00 +0.309 C BRANCH 12 13 ATOM 13 O LIG 1 -2.537 2.545 -2.758 0.00 0.00 -0.480 OA ATOM 14 H LIG 1 -2.139 1.983 -3.456 0.00 0.00 +0.295 HD ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 6 15 ATOM 15 O LIG 1 -1.185 -1.784 2.675 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -0.094 -1.672 1.759 0.00 0.00 +0.232 C BRANCH 16 17 ATOM 17 C LIG 1 0.850 -0.559 2.195 0.00 0.00 +0.082 C BRANCH 17 18 ATOM 18 C LIG 1 2.027 -0.422 1.237 0.00 0.00 +0.232 C BRANCH 18 19 ATOM 19 O LIG 1 2.854 0.641 1.709 0.00 0.00 -0.492 OA BRANCH 19 20 ATOM 20 C LIG 1 3.980 0.921 0.986 0.00 0.00 +0.124 A ATOM 21 C LIG 1 4.389 0.279 -0.184 0.00 0.00 +0.091 A ATOM 22 C LIG 1 5.567 0.664 -0.838 0.00 0.00 +0.124 A ATOM 23 C LIG 1 6.347 1.689 -0.304 0.00 0.00 +0.046 A ATOM 24 C LIG 1 5.943 2.335 0.866 0.00 0.00 +0.007 A ATOM 25 C LIG 1 4.763 1.954 1.504 0.00 0.00 +0.046 A BRANCH 22 26 ATOM 26 O LIG 1 5.849 -0.058 -1.966 0.00 0.00 -0.487 OA BRANCH 26 27 ATOM 27 C LIG 1 6.871 0.423 -2.844 0.00 0.00 +0.264 C BRANCH 27 28 ATOM 28 C LIG 1 8.259 -0.050 -2.467 0.00 0.00 -0.010 A ATOM 29 C LIG 1 9.377 0.727 -2.810 0.00 0.00 +0.008 A ATOM 30 C LIG 1 10.667 0.293 -2.494 0.00 0.00 +0.020 A ATOM 31 C LIG 1 10.848 -0.926 -1.845 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 12.437 -1.460 -1.458 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 9.751 -1.716 -1.512 0.00 0.00 +0.020 A ATOM 34 C LIG 1 8.461 -1.282 -1.828 0.00 0.00 +0.008 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 6 15 BRANCH 7 35 ATOM 35 C LIG 1 -7.397 0.271 1.713 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 -8.204 -0.410 0.634 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -9.336 0.219 0.095 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -10.097 -0.412 -0.891 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -9.738 -1.678 -1.348 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.618 -2.316 -0.818 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.857 -1.687 0.169 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 14