REMARK Name = BDB005033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.046 1.758 1.916 0.00 0.00 -0.324 N ATOM 2 H LIG 1 -1.808 0.864 2.338 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 11 ATOM 3 C LIG 1 -4.230 -1.482 0.138 0.00 0.00 -0.032 A ATOM 4 C LIG 1 -3.549 -0.418 0.730 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -2.876 0.565 -0.044 0.00 0.00 +0.041 A ATOM 6 C LIG 1 -2.922 0.506 -1.452 0.00 0.00 +0.088 A ATOM 7 N LIG 1 -2.300 1.444 -2.202 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 -1.655 2.425 -1.567 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -1.538 2.558 -0.249 0.00 0.00 -0.220 NA ATOM 10 C LIG 1 -3.630 -0.562 -2.037 0.00 0.00 +0.063 A ATOM 11 C LIG 1 -2.133 1.627 0.517 0.00 0.00 +0.130 A ATOM 12 C LIG 1 -4.268 -1.540 -1.253 0.00 0.00 +0.020 A BRANCH 10 13 ATOM 13 C LIG 1 -3.738 -0.747 -3.519 0.00 0.00 +0.244 C ATOM 14 O LIG 1 -4.071 -1.821 -4.010 0.00 0.00 -0.270 OA ATOM 15 N LIG 1 -3.453 0.315 -4.325 0.00 0.00 -0.325 N ATOM 16 H LIG 1 -3.414 0.155 -5.320 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -2.992 1.134 -3.940 0.00 0.00 +0.145 HD ENDBRANCH 10 13 BRANCH 3 18 ATOM 18 C LIG 1 -4.934 -2.527 0.970 0.00 0.00 +0.116 C BRANCH 18 20 ATOM 19 C LIG 1 -7.054 -3.260 1.827 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -6.359 -2.234 1.064 0.00 0.00 -0.315 NA ATOM 21 H LIG 1 -6.489 -1.331 1.515 0.00 0.00 +0.122 HD ENDBRANCH 18 20 ENDBRANCH 3 18 ENDBRANCH 1 11 BRANCH 1 22 ATOM 22 C LIG 1 -1.185 2.813 2.447 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 C LIG 1 0.154 2.244 2.859 0.00 0.00 -0.029 A ATOM 24 C LIG 1 1.105 1.881 1.891 0.00 0.00 +0.028 A ATOM 25 C LIG 1 2.336 1.315 2.251 0.00 0.00 +0.034 A ATOM 26 C LIG 1 2.620 1.126 3.602 0.00 0.00 +0.023 A ATOM 27 C LIG 1 1.688 1.490 4.578 0.00 0.00 +0.002 A ATOM 28 C LIG 1 0.459 2.038 4.210 0.00 0.00 +0.005 A BRANCH 25 29 ATOM 29 N LIG 1 3.204 0.952 1.200 0.00 0.00 -0.281 N ATOM 30 H LIG 1 2.876 1.175 0.271 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 4.460 0.383 1.304 0.00 0.00 +0.248 C ATOM 32 O LIG 1 5.082 0.154 2.334 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 5.104 0.047 0.001 0.00 0.00 +0.037 A ATOM 34 C LIG 1 4.362 -0.433 -1.087 0.00 0.00 +0.016 A ATOM 35 C LIG 1 5.000 -0.749 -2.292 0.00 0.00 +0.046 A ATOM 36 C LIG 1 6.383 -0.599 -2.415 0.00 0.00 +0.120 A ATOM 37 C LIG 1 7.121 -0.134 -1.323 0.00 0.00 +0.046 A ATOM 38 C LIG 1 6.490 0.182 -0.117 0.00 0.00 +0.016 A BRANCH 36 39 ATOM 39 O LIG 1 7.124 -0.874 -3.530 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 6.438 -1.460 -4.630 0.00 0.00 +0.277 C ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9