REMARK Name = BDB011417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.172 -0.065 -0.316 0.00 0.00 -0.336 N ATOM 2 C LIG 1 0.040 -0.102 -0.946 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.412 -0.623 -0.690 0.00 0.00 +0.159 C ATOM 4 N LIG 1 2.050 -0.312 -2.013 0.00 0.00 -0.254 N ATOM 5 C LIG 1 1.177 0.385 -2.885 0.00 0.00 +0.253 C ATOM 6 O LIG 1 1.354 0.805 -4.015 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.071 0.474 -2.178 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.372 0.939 -2.337 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -2.058 0.614 -1.169 0.00 0.00 +0.057 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 3.377 -0.722 -2.349 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.065 -1.665 -1.569 0.00 0.00 +0.046 A ATOM 12 C LIG 1 5.369 -2.061 -1.893 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 6.164 -3.223 -0.900 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.004 -1.525 -3.004 0.00 0.00 +0.142 A ATOM 15 F LIG 1 7.252 -1.892 -3.331 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.347 -0.597 -3.797 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.043 -0.201 -3.471 0.00 0.00 +0.026 A ENDBRANCH 4 10 BRANCH 3 18 ATOM 18 C LIG 1 2.119 0.069 0.466 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.299 1.464 0.490 0.00 0.00 +0.007 A ATOM 20 C LIG 1 2.960 2.083 1.554 0.00 0.00 +0.019 A ATOM 21 C LIG 1 3.457 1.319 2.612 0.00 0.00 +0.052 A ATOM 22 C LIG 1 3.288 -0.068 2.601 0.00 0.00 +0.019 A ATOM 23 C LIG 1 2.625 -0.688 1.538 0.00 0.00 +0.007 A BRANCH 21 24 ATOM 24 C LIG 1 4.133 1.954 3.705 0.00 0.00 +0.099 C ATOM 25 N LIG 1 4.680 2.465 4.593 0.00 0.00 -0.191 NA ENDBRANCH 21 24 ENDBRANCH 3 18 BRANCH 9 26 ATOM 26 C LIG 1 -3.467 0.883 -0.876 0.00 0.00 +0.078 A ATOM 27 C LIG 1 -3.920 1.800 0.057 0.00 0.00 +0.228 A ATOM 28 N LIG 1 -5.224 2.033 0.313 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 -6.105 1.320 -0.390 0.00 0.00 +0.216 A ATOM 30 N LIG 1 -5.789 0.432 -1.336 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 -4.473 0.233 -1.558 0.00 0.00 +0.129 A BRANCH 29 32 ATOM 32 N LIG 1 -7.444 1.546 -0.156 0.00 0.00 -0.327 N ATOM 33 H LIG 1 -7.982 1.291 -0.972 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -7.579 2.474 0.218 0.00 0.00 +0.145 HD ENDBRANCH 29 32 BRANCH 27 35 ATOM 35 O LIG 1 -2.966 2.518 0.758 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 -3.518 3.429 1.703 0.00 0.00 +0.279 C ENDBRANCH 27 35 ENDBRANCH 9 26 BRANCH 1 37 ATOM 37 C LIG 1 -1.545 -0.679 0.962 0.00 0.00 +0.110 C ATOM 38 C LIG 1 -0.999 0.083 2.170 0.00 0.00 +0.033 C BRANCH 37 39 ATOM 39 C LIG 1 -1.216 -2.179 1.014 0.00 0.00 +0.184 C BRANCH 39 41 ATOM 40 C LIG 1 -1.587 -4.165 2.238 0.00 0.00 +0.194 C ATOM 41 O LIG 1 -1.810 -2.762 2.176 0.00 0.00 -0.381 OA ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 9