REMARK Name = BDB058964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.763 3.228 1.474 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.865 2.349 0.620 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.769 1.706 0.048 0.00 0.00 -0.291 N ATOM 4 C LIG 1 -0.537 2.325 0.277 0.00 0.00 +0.163 C ATOM 5 C LIG 1 -1.735 1.474 -0.082 0.00 0.00 +0.067 A ATOM 6 N LIG 1 -2.946 2.013 0.171 0.00 0.00 -0.230 NA ATOM 7 C LIG 1 -4.029 1.279 -0.120 0.00 0.00 +0.163 A ATOM 8 N LIG 1 -3.969 0.039 -0.641 0.00 0.00 -0.212 NA ATOM 9 C LIG 1 -2.758 -0.482 -0.901 0.00 0.00 +0.129 A ATOM 10 C LIG 1 -1.587 0.217 -0.647 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -0.221 -0.366 -0.859 0.00 0.00 +0.059 C ATOM 12 C LIG 1 0.841 0.718 -1.026 0.00 0.00 +0.113 C ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 -5.371 1.828 0.155 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -5.586 3.207 0.445 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -6.888 3.659 0.695 0.00 0.00 +0.047 A ATOM 16 N LIG 1 -6.824 5.012 0.945 0.00 0.00 -0.361 N ATOM 17 H LIG 1 -7.623 5.593 1.158 0.00 0.00 +0.165 HD ATOM 18 C LIG 1 -5.534 5.450 0.857 0.00 0.00 +0.083 A ATOM 19 C LIG 1 -8.008 2.822 0.675 0.00 0.00 +0.026 A ATOM 20 C LIG 1 -7.802 1.477 0.388 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -4.748 4.365 0.550 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -6.520 0.995 0.135 0.00 0.00 +0.012 A ENDBRANCH 7 13 BRANCH 2 23 ATOM 23 C LIG 1 3.228 1.937 0.252 0.00 0.00 +0.072 A ATOM 24 C LIG 1 3.725 2.167 -1.026 0.00 0.00 +0.135 A ATOM 25 F LIG 1 2.961 2.736 -1.970 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.025 1.796 -1.349 0.00 0.00 +0.039 A ATOM 27 C LIG 1 5.836 1.198 -0.380 0.00 0.00 +0.007 A ATOM 28 C LIG 1 5.354 0.973 0.920 0.00 0.00 -0.041 A ATOM 29 C LIG 1 4.046 1.367 1.236 0.00 0.00 +0.020 A BRANCH 28 30 ATOM 30 C LIG 1 6.245 0.346 1.971 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 6.745 -1.037 1.571 0.00 0.00 +0.074 A ATOM 32 C LIG 1 5.872 -2.227 1.745 0.00 0.00 +0.011 A ATOM 33 C LIG 1 6.379 -3.454 1.321 0.00 0.00 +0.050 A ATOM 34 C LIG 1 5.618 -4.623 1.442 0.00 0.00 +0.014 A ATOM 35 C LIG 1 4.339 -4.563 1.993 0.00 0.00 +0.001 A ATOM 36 C LIG 1 3.827 -3.341 2.423 0.00 0.00 +0.001 A ATOM 37 C LIG 1 7.733 -3.513 0.747 0.00 0.00 +0.272 A ATOM 38 O LIG 1 8.218 -4.570 0.359 0.00 0.00 -0.266 OA ATOM 39 N LIG 1 8.412 -2.322 0.677 0.00 0.00 -0.242 N ATOM 40 H LIG 1 9.349 -2.344 0.286 0.00 0.00 +0.192 HD ATOM 41 C LIG 1 4.589 -2.174 2.302 0.00 0.00 +0.010 A ATOM 42 N LIG 1 7.942 -1.107 1.065 0.00 0.00 -0.175 NA ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 2 23 BRANCH 9 43 ATOM 43 N LIG 1 -2.682 -1.776 -1.470 0.00 0.00 -0.310 N ATOM 44 C LIG 1 -3.657 -2.713 -0.853 0.00 0.00 +0.134 C ATOM 45 C LIG 1 -4.905 -2.903 -1.727 0.00 0.00 +0.178 C ATOM 46 O LIG 1 -4.602 -3.433 -3.029 0.00 0.00 -0.377 OA ATOM 47 C LIG 1 -3.321 -3.009 -3.523 0.00 0.00 +0.178 C ATOM 48 C LIG 1 -2.860 -1.664 -2.943 0.00 0.00 +0.134 C ENDBRANCH 9 43 TORSDOF 5