REMARK Name = BDB045024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.906 -1.300 -1.146 0.00 0.00 -0.294 N ATOM 2 C LIG 1 0.238 -0.193 -0.608 0.00 0.00 +0.220 C ATOM 3 O LIG 1 0.395 0.948 -1.055 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -0.743 -0.444 0.546 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -2.108 -0.924 0.026 0.00 0.00 +0.028 C ATOM 6 C LIG 1 -3.257 0.044 0.352 0.00 0.00 +0.089 C ATOM 7 C LIG 1 -2.810 1.477 0.059 0.00 0.00 +0.093 C ATOM 8 N LIG 1 -1.654 1.912 0.854 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.029 2.427 0.221 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -0.877 0.808 1.427 0.00 0.00 +0.093 C BRANCH 6 11 ATOM 11 C LIG 1 -4.520 -0.304 -0.432 0.00 0.00 +0.217 C ATOM 12 N LIG 1 -5.614 0.471 -0.099 0.00 0.00 -0.315 N ATOM 13 H LIG 1 -5.572 0.971 0.780 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -4.572 -1.207 -1.261 0.00 0.00 -0.275 OA BRANCH 12 15 ATOM 15 C LIG 1 -6.921 0.181 -0.654 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -7.892 1.354 -0.521 0.00 0.00 +0.022 C BRANCH 16 17 ATOM 17 C LIG 1 -8.255 1.754 0.923 0.00 0.00 -0.016 C ATOM 18 C LIG 1 -8.912 0.613 1.700 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -9.189 2.968 0.901 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 20 ATOM 20 C LIG 1 0.884 -2.617 -0.548 0.00 0.00 +0.077 C ATOM 21 C LIG 1 -0.289 -3.550 -0.716 0.00 0.00 +0.024 C ATOM 22 C LIG 1 1.016 -3.885 -1.361 0.00 0.00 +0.024 C ENDBRANCH 1 20 BRANCH 1 23 ATOM 23 C LIG 1 1.971 -1.026 -2.119 0.00 0.00 +0.145 C BRANCH 23 30 ATOM 24 N LIG 1 4.982 -0.190 -0.158 0.00 0.00 -0.346 N ATOM 25 C LIG 1 5.406 -1.398 -0.670 0.00 0.00 +0.049 A ATOM 26 C LIG 1 4.368 -1.885 -1.472 0.00 0.00 +0.005 A ATOM 27 C LIG 1 4.551 -3.120 -2.132 0.00 0.00 +0.010 A ATOM 28 C LIG 1 5.747 -3.827 -1.972 0.00 0.00 +0.001 A ATOM 29 C LIG 1 6.762 -3.321 -1.167 0.00 0.00 +0.002 A ATOM 30 C LIG 1 3.295 -0.936 -1.421 0.00 0.00 -0.005 A ATOM 31 C LIG 1 6.612 -2.101 -0.504 0.00 0.00 +0.026 A ATOM 32 C LIG 1 3.722 0.097 -0.607 0.00 0.00 +0.092 A BRANCH 24 33 ATOM 33 C LIG 1 5.746 0.673 0.732 0.00 0.00 +0.124 C BRANCH 33 34 ATOM 34 C LIG 1 6.636 1.642 -0.043 0.00 0.00 +0.049 C BRANCH 34 35 ATOM 35 C LIG 1 7.531 2.451 0.886 0.00 0.00 +0.161 C BRANCH 35 37 ATOM 36 C LIG 1 7.503 3.992 2.669 0.00 0.00 +0.193 C ATOM 37 O LIG 1 6.720 3.176 1.807 0.00 0.00 -0.383 OA ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 24 33 ENDBRANCH 23 30 ENDBRANCH 1 23 TORSDOF 12