REMARK Name = BDB042875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.004 -0.941 -2.539 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -2.316 -0.500 -2.769 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.023 -0.897 -3.857 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -2.433 -1.714 -4.748 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -1.159 -2.086 -4.520 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -0.412 -1.734 -3.462 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 3.052 -0.077 1.350 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.192 0.624 0.373 0.00 0.00 +0.094 C ATOM 9 C LIG 1 1.511 -0.749 0.100 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.143 -1.027 -1.350 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -0.248 -0.578 -1.432 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -0.863 -0.520 -0.100 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.220 -1.013 0.867 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.831 -1.353 0.647 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 4.445 0.413 1.430 0.00 0.00 +0.060 C BRANCH 15 17 ATOM 16 C LIG 1 3.612 1.941 3.334 0.00 0.00 +0.009 C ATOM 17 C LIG 1 4.445 1.860 2.042 0.00 0.00 -0.000 C ATOM 18 C LIG 1 5.857 2.367 2.375 0.00 0.00 +0.009 C ENDBRANCH 15 17 BRANCH 15 19 ATOM 19 C LIG 1 5.298 0.308 0.127 0.00 0.00 +0.028 C BRANCH 19 20 ATOM 20 C LIG 1 6.192 -0.939 0.105 0.00 0.00 +0.097 C BRANCH 20 21 ATOM 21 C LIG 1 7.419 -0.787 0.976 0.00 0.00 +0.211 C ATOM 22 O LIG 1 8.018 0.268 1.149 0.00 0.00 -0.276 OA ATOM 23 N LIG 1 7.876 -1.946 1.529 0.00 0.00 -0.329 N ATOM 24 H LIG 1 7.373 -2.818 1.484 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 8.682 -1.884 2.138 0.00 0.00 +0.145 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -2.887 0.410 -1.884 0.00 0.00 -0.434 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.168 0.820 -2.175 0.00 0.00 +0.138 A ATOM 28 C LIG 1 -5.261 0.221 -1.516 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -6.551 0.679 -1.828 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -6.724 1.715 -2.745 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -7.961 2.142 -3.027 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -5.637 2.319 -3.367 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -4.349 1.876 -3.077 0.00 0.00 +0.050 A BRANCH 28 34 ATOM 34 C LIG 1 -5.067 -0.849 -0.534 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -4.680 -0.615 0.791 0.00 0.00 +0.055 A ATOM 36 N LIG 1 -4.452 -1.643 1.648 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 -4.633 -2.887 1.183 0.00 0.00 +0.221 A ATOM 38 N LIG 1 -5.007 -3.218 -0.056 0.00 0.00 -0.243 NA ATOM 39 C LIG 1 -5.213 -2.181 -0.890 0.00 0.00 +0.123 A BRANCH 35 40 ATOM 40 C LIG 1 -4.462 0.790 1.323 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -4.827 1.134 2.752 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -5.651 1.677 1.623 0.00 0.00 +0.010 C ENDBRANCH 35 40 ENDBRANCH 28 34 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 10