REMARK Name = BDB005466 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.391 0.808 -0.571 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.479 -0.187 -0.184 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.751 0.334 -0.441 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -2.183 -0.043 -0.387 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -2.783 1.171 -1.039 0.00 0.00 -0.251 N ATOM 6 C LIG 1 -1.813 2.173 -1.324 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.970 3.290 -1.787 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.554 1.574 -0.957 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.756 1.900 -0.990 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.193 1.386 -1.116 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.122 0.364 -1.421 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.743 -1.016 -1.885 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.504 0.643 -1.358 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.972 1.917 -1.050 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.061 2.932 -0.805 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.628 4.512 -0.425 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.690 2.675 -0.841 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.699 -0.282 1.028 0.00 0.00 +0.068 A ATOM 19 N LIG 1 -3.115 -1.545 1.323 0.00 0.00 -0.256 NA ATOM 20 C LIG 1 -3.594 -1.774 2.572 0.00 0.00 +0.131 A ATOM 21 C LIG 1 -3.668 -0.806 3.559 0.00 0.00 +0.059 A ATOM 22 CL LIG 1 -4.279 -1.179 5.117 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -3.229 0.475 3.257 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.738 0.744 1.979 0.00 0.00 +0.027 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.616 -0.197 -1.193 0.00 0.00 +0.230 A ATOM 26 C LIG 1 2.844 0.712 -0.501 0.00 0.00 +0.097 A ATOM 27 C LIG 1 3.574 1.601 0.248 0.00 0.00 +0.131 A ATOM 28 N LIG 1 4.919 1.566 0.366 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.587 0.622 -0.317 0.00 0.00 +0.220 A ATOM 30 N LIG 1 4.960 -0.273 -1.098 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 6.978 0.581 -0.230 0.00 0.00 -0.306 N ATOM 32 C LIG 1 7.576 -0.696 -0.580 0.00 0.00 +0.132 C ATOM 33 C LIG 1 7.538 1.283 0.913 0.00 0.00 +0.132 C ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 3.842 -1.832 -2.861 0.00 0.00 +0.279 C ATOM 35 O LIG 1 2.961 -1.106 -2.010 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 0.808 -1.480 0.409 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.091 -2.651 -0.262 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.617 -1.480 1.925 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6