REMARK Name = BDB041772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.190 1.250 1.372 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.888 1.690 0.077 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.963 1.087 -0.749 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.754 2.000 -1.803 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.520 3.087 -1.662 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.207 1.903 -2.930 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.339 -0.223 -0.436 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.151 -0.955 0.652 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.365 2.788 -0.634 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -1.690 -0.013 1.757 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -1.814 -0.431 2.913 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 1.111 0.025 -0.041 0.00 0.00 -0.036 A ATOM 13 C LIG 1 2.102 -0.820 -0.583 0.00 0.00 +0.027 A ATOM 14 C LIG 1 3.460 -0.686 -0.251 0.00 0.00 +0.034 A ATOM 15 C LIG 1 3.831 0.333 0.623 0.00 0.00 +0.023 A ATOM 16 C LIG 1 2.863 1.167 1.188 0.00 0.00 +0.002 A ATOM 17 C LIG 1 1.516 1.009 0.869 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 4.348 -1.580 -0.878 0.00 0.00 -0.282 N ATOM 19 H LIG 1 3.964 -2.122 -1.645 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.672 -1.862 -0.712 0.00 0.00 +0.242 C ATOM 21 O LIG 1 6.251 -2.567 -1.537 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 6.375 -1.399 0.499 0.00 0.00 +0.078 C ATOM 23 C LIG 1 7.633 -0.924 0.480 0.00 0.00 +0.038 C ATOM 24 C LIG 1 8.482 -0.699 -0.734 0.00 0.00 +0.051 C BRANCH 23 25 ATOM 25 C LIG 1 8.187 -0.543 1.807 0.00 0.00 +0.335 C ATOM 26 O LIG 1 7.508 -0.351 2.805 0.00 0.00 -0.245 OA BRANCH 25 27 ATOM 27 O LIG 1 9.537 -0.443 1.739 0.00 0.00 -0.465 OA ATOM 28 C LIG 1 10.157 -0.083 2.974 0.00 0.00 +0.280 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 29 ATOM 29 C LIG 1 -3.611 3.472 -0.548 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -3.736 4.744 -1.127 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -4.958 5.419 -1.081 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -6.063 4.822 -0.478 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.954 3.544 0.070 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.734 2.864 0.029 0.00 0.00 +0.028 A ENDBRANCH 9 29 BRANCH 8 35 ATOM 35 N LIG 1 -2.307 -1.692 0.112 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -3.220 -1.266 0.196 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -2.132 -2.836 -0.632 0.00 0.00 +0.245 C ATOM 38 O LIG 1 -1.025 -3.269 -0.931 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -3.366 -3.516 -1.113 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -4.586 -3.422 -0.428 0.00 0.00 +0.025 A ATOM 41 C LIG 1 -5.730 -4.082 -0.913 0.00 0.00 +0.056 A ATOM 42 C LIG 1 -5.633 -4.832 -2.096 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -4.416 -4.943 -2.768 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -3.285 -4.291 -2.276 0.00 0.00 +0.013 A BRANCH 41 45 ATOM 45 C LIG 1 -7.050 -3.957 -0.191 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -7.858 -5.040 -0.353 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -7.766 -2.882 -0.620 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -6.905 -3.795 1.154 0.00 0.00 -0.166 F ENDBRANCH 41 45 ENDBRANCH 37 39 ENDBRANCH 8 35 BRANCH 1 50 ATOM 49 C LIG 1 -1.445 2.778 3.181 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -2.624 2.141 2.455 0.00 0.00 +0.112 C ENDBRANCH 1 50 TORSDOF 10