REMARK Name = BDB022444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.048 -2.739 -1.589 0.00 0.00 -0.035 A ATOM 2 C LIG 1 2.848 -2.025 -1.408 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.624 -2.491 -1.922 0.00 0.00 -0.016 A ATOM 4 C LIG 1 1.621 -3.703 -2.627 0.00 0.00 +0.008 A ATOM 5 C LIG 1 2.799 -4.430 -2.804 0.00 0.00 +0.001 A ATOM 6 C LIG 1 4.002 -3.953 -2.287 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.384 -1.731 -1.720 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.428 -1.344 -2.783 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -1.583 -0.646 -2.661 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 -1.980 -0.295 -1.428 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -1.243 -0.635 -0.298 0.00 0.00 +0.044 A ATOM 12 C LIG 1 -0.055 -1.355 -0.448 0.00 0.00 +0.013 A BRANCH 10 13 ATOM 13 N LIG 1 -3.168 0.417 -1.229 0.00 0.00 -0.267 N ATOM 14 H LIG 1 -3.415 0.633 -0.276 0.00 0.00 +0.157 HD ATOM 15 C LIG 1 -3.988 0.895 -2.222 0.00 0.00 +0.242 C ATOM 16 O LIG 1 -3.821 0.879 -3.434 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C LIG 1 -5.195 1.585 -1.690 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -5.945 1.087 -0.692 0.00 0.00 -0.007 C BRANCH 18 19 ATOM 19 C LIG 1 -7.182 1.758 -0.171 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 N LIG 1 -7.037 2.099 1.251 0.00 0.00 -0.296 NA ATOM 21 C LIG 1 -7.961 3.183 1.644 0.00 0.00 +0.121 C ATOM 22 C LIG 1 -9.433 2.766 1.746 0.00 0.00 +0.180 C ATOM 23 F LIG 1 -10.158 3.807 2.239 0.00 0.00 -0.244 F ATOM 24 C LIG 1 -9.594 1.577 2.683 0.00 0.00 +0.039 C ATOM 25 C LIG 1 -8.645 0.448 2.298 0.00 0.00 +0.018 C ATOM 26 C LIG 1 -7.202 0.949 2.158 0.00 0.00 +0.085 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 28 ATOM 27 C LIG 1 6.441 -2.084 -2.097 0.00 0.00 +0.022 C ATOM 28 C LIG 1 5.353 -2.180 -1.023 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 5.878 -2.971 0.175 0.00 0.00 +0.225 C ATOM 30 N LIG 1 6.625 -2.383 1.149 0.00 0.00 -0.268 N ATOM 31 H LIG 1 6.893 -3.017 1.892 0.00 0.00 +0.156 HD ATOM 32 O LIG 1 5.669 -4.184 0.291 0.00 0.00 -0.275 OA BRANCH 30 33 ATOM 33 C LIG 1 7.093 -1.113 1.365 0.00 0.00 +0.147 A ATOM 34 N LIG 1 7.775 -0.914 2.500 0.00 0.00 -0.158 NA ATOM 35 N LIG 1 8.118 0.382 2.471 0.00 0.00 -0.280 N ATOM 36 H LIG 1 8.653 0.763 3.244 0.00 0.00 +0.189 HD ATOM 37 C LIG 1 7.678 1.021 1.356 0.00 0.00 +0.041 A ATOM 38 C LIG 1 7.016 0.079 0.609 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 C LIG 1 7.914 2.502 0.992 0.00 0.00 +0.037 C ATOM 40 C LIG 1 6.727 3.375 0.683 0.00 0.00 +0.010 C ATOM 41 C LIG 1 7.484 3.567 1.965 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 9