REMARK Name = BDB005231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.366 -0.092 0.850 0.00 0.00 +0.148 A ATOM 2 N LIG 1 1.439 -0.352 -0.163 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.229 -0.361 0.456 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.196 -0.561 0.125 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.800 -0.321 1.479 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.802 -0.178 2.490 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.959 -0.134 3.701 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.448 -0.137 1.775 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.764 0.024 2.035 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.010 -0.994 1.792 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.257 -0.386 1.559 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.402 1.024 1.060 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.428 -1.123 1.809 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.363 -2.421 2.316 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.124 -2.996 2.579 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -4.041 -4.596 3.205 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -2.950 -2.291 2.324 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.722 0.383 -0.945 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.467 -0.087 -2.052 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.802 -1.544 -2.232 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.916 0.828 -3.022 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.643 2.188 -2.899 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.206 3.285 -4.099 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.923 2.664 -1.812 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.468 1.769 -0.843 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.391 1.313 0.455 0.00 0.00 +0.133 A ATOM 27 C LIG 1 3.806 0.058 0.675 0.00 0.00 +0.094 A ATOM 28 C LIG 1 4.650 -1.049 0.793 0.00 0.00 +0.138 A ATOM 29 F LIG 1 4.139 -2.272 1.006 0.00 0.00 -0.205 F ATOM 30 C LIG 1 6.033 -0.926 0.659 0.00 0.00 +0.039 A ATOM 31 C LIG 1 6.597 0.323 0.405 0.00 0.00 +0.006 A ATOM 32 C LIG 1 5.775 1.444 0.296 0.00 0.00 +0.046 A BRANCH 26 34 ATOM 33 C LIG 1 3.498 3.119 1.556 0.00 0.00 +0.277 C ATOM 34 O LIG 1 3.613 2.435 0.305 0.00 0.00 -0.494 OA ENDBRANCH 26 34 ENDBRANCH 1 27 BRANCH 2 35 ATOM 35 C LIG 1 1.651 -0.568 -1.589 0.00 0.00 +0.083 C ATOM 36 C LIG 1 2.143 0.680 -2.319 0.00 0.00 +0.030 C ATOM 37 C LIG 1 2.515 -1.789 -1.900 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 5