REMARK Name = BDB005481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.065 0.749 -0.079 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.128 -0.113 0.500 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.079 0.473 0.280 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.510 0.213 0.514 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -2.077 1.477 -0.028 0.00 0.00 -0.237 N ATOM 6 C LIG 1 -1.092 2.353 -0.564 0.00 0.00 +0.273 C ATOM 7 O LIG 1 -1.194 3.450 -1.085 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.155 1.659 -0.334 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.478 1.856 -0.533 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.449 1.818 0.047 0.00 0.00 +0.132 A ATOM 11 N LIG 1 -3.846 2.963 -0.526 0.00 0.00 -0.217 NA ATOM 12 C LIG 1 -5.146 3.294 -0.472 0.00 0.00 +0.128 A ATOM 13 C LIG 1 -5.557 4.590 -1.094 0.00 0.00 +0.088 C ATOM 14 N LIG 1 -6.090 2.561 0.138 0.00 0.00 -0.237 NA ATOM 15 C LIG 1 -5.683 1.417 0.712 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -6.726 0.581 1.392 0.00 0.00 +0.066 C ATOM 17 C LIG 1 -4.362 1.006 0.694 0.00 0.00 +0.067 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.986 -1.044 -0.196 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.309 -2.189 0.554 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.728 -3.362 -0.079 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.825 -3.403 -1.468 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.340 -4.849 -2.244 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.505 -2.283 -2.229 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.085 -1.110 -1.597 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 6.188 0.213 -0.261 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.448 -0.543 -1.081 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.115 -0.346 -1.028 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.500 0.535 -0.157 0.00 0.00 +0.097 A ATOM 29 C LIG 1 4.369 1.277 0.614 0.00 0.00 +0.133 A ATOM 30 N LIG 1 5.710 1.126 0.600 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 8.307 0.885 0.449 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.543 -0.021 -0.335 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.303 -1.073 -1.881 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.027 -1.812 -2.860 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.328 -1.337 1.269 0.00 0.00 +0.083 C ATOM 36 C LIG 1 2.357 -1.207 2.393 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.591 -2.562 0.399 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6