REMARK Name = BDB050451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.533 -1.365 1.149 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 -1.499 -2.227 1.772 0.00 0.00 +0.103 C ATOM 3 C LIG 1 -0.408 -2.748 0.819 0.00 0.00 +0.123 C ATOM 4 N LIG 1 0.241 -1.657 0.097 0.00 0.00 -0.295 N ATOM 5 C LIG 1 1.628 -1.623 0.036 0.00 0.00 +0.249 C ATOM 6 O LIG 1 2.360 -2.459 0.566 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.639 -0.547 -0.298 0.00 0.00 +0.123 C ATOM 8 C LIG 1 -2.131 -0.918 -0.204 0.00 0.00 +0.103 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 2.290 -0.497 -0.641 0.00 0.00 +0.072 A ATOM 10 C LIG 1 2.200 -0.333 -2.018 0.00 0.00 +0.135 A ATOM 11 F LIG 1 1.453 -1.161 -2.765 0.00 0.00 -0.205 F ATOM 12 C LIG 1 2.880 0.708 -2.643 0.00 0.00 +0.039 A ATOM 13 C LIG 1 3.680 1.571 -1.888 0.00 0.00 +0.007 A ATOM 14 C LIG 1 3.817 1.391 -0.502 0.00 0.00 -0.041 A ATOM 15 C LIG 1 3.103 0.354 0.119 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 4.692 2.311 0.319 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 6.100 2.476 -0.244 0.00 0.00 +0.074 A ATOM 18 C LIG 1 7.105 1.393 -0.063 0.00 0.00 +0.011 A ATOM 19 C LIG 1 8.371 1.610 -0.607 0.00 0.00 +0.050 A ATOM 20 C LIG 1 9.376 0.638 -0.485 0.00 0.00 +0.014 A ATOM 21 C LIG 1 9.109 -0.564 0.183 0.00 0.00 +0.001 A ATOM 22 C LIG 1 7.845 -0.788 0.730 0.00 0.00 +0.001 A ATOM 23 C LIG 1 8.646 2.876 -1.317 0.00 0.00 +0.272 A ATOM 24 O LIG 1 9.748 3.113 -1.804 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 7.601 3.765 -1.399 0.00 0.00 -0.242 N ATOM 26 H LIG 1 7.776 4.645 -1.880 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 6.844 0.187 0.610 0.00 0.00 +0.010 A ATOM 28 N LIG 1 6.356 3.587 -0.881 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 29 ATOM 29 C LIG 1 -3.837 -2.050 1.124 0.00 0.00 +0.119 C BRANCH 29 33 ATOM 30 C LIG 1 -7.181 0.429 -0.094 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -6.885 -0.757 -0.782 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.801 -1.549 -0.395 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -4.987 -1.166 0.685 0.00 0.00 -0.033 A ATOM 34 C LIG 1 -5.279 0.026 1.364 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.362 0.820 0.975 0.00 0.00 +0.004 A BRANCH 30 36 ATOM 36 C LIG 1 -8.375 1.266 -0.492 0.00 0.00 +0.133 C BRANCH 36 38 ATOM 37 O LIG 1 -10.607 0.678 -1.194 0.00 0.00 -0.273 OA ATOM 38 C LIG 1 -9.708 0.552 -0.364 0.00 0.00 +0.240 C ATOM 39 N LIG 1 -9.880 -0.190 0.780 0.00 0.00 -0.197 N ATOM 40 H LIG 1 -9.120 -0.460 1.405 0.00 0.00 +0.182 HD BRANCH 39 41 ATOM 41 O LIG 1 -11.092 -0.906 0.884 0.00 0.00 -0.295 OA ATOM 42 H LIG 1 -11.582 -0.610 0.087 0.00 0.00 +0.241 HD ENDBRANCH 39 41 ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 29 33 ENDBRANCH 1 29 TORSDOF 8