REMARK Name = BDB006087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.256 -0.765 -0.682 0.00 0.00 -0.294 NA ATOM 2 C LIG 1 0.141 0.583 -0.266 0.00 0.00 +0.102 C ATOM 3 C LIG 1 1.643 0.663 0.081 0.00 0.00 +0.125 C ATOM 4 N LIG 1 1.973 0.050 1.394 0.00 0.00 -0.175 NA ATOM 5 C LIG 1 1.676 -1.403 1.476 0.00 0.00 +0.111 C ATOM 6 C LIG 1 0.183 -1.592 1.701 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -0.642 -1.662 0.413 0.00 0.00 +0.086 C ENDROOT BRANCH 4 8 ATOM 8 S LIG 1 3.428 0.570 2.116 0.00 0.00 +0.061 S ATOM 9 O LIG 1 3.520 2.008 1.968 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 3.543 -0.051 3.418 0.00 0.00 -0.153 OA BRANCH 8 11 ATOM 11 C LIG 1 4.679 -0.149 1.067 0.00 0.00 +0.106 A ATOM 12 C LIG 1 5.171 0.578 -0.024 0.00 0.00 +0.041 A ATOM 13 C LIG 1 6.169 0.027 -0.843 0.00 0.00 +0.057 A ATOM 14 C LIG 1 6.681 -1.243 -0.528 0.00 0.00 +0.012 A ATOM 15 C LIG 1 6.203 -1.953 0.576 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.205 -1.405 1.381 0.00 0.00 +0.028 A BRANCH 13 17 ATOM 17 C LIG 1 6.707 0.808 -2.018 0.00 0.00 +0.417 C ATOM 18 F LIG 1 5.738 1.518 -2.661 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.281 0.020 -2.969 0.00 0.00 -0.166 F ATOM 20 F LIG 1 7.656 1.710 -1.652 0.00 0.00 -0.166 F ENDBRANCH 13 17 ENDBRANCH 8 11 ENDBRANCH 4 8 BRANCH 1 21 ATOM 21 C LIG 1 -1.219 -0.809 -1.802 0.00 0.00 +0.158 C BRANCH 21 28 ATOM 22 O LIG 1 -7.566 3.304 -0.264 0.00 0.00 -0.266 OA ATOM 23 C LIG 1 -6.494 2.781 -0.543 0.00 0.00 +0.273 A ATOM 24 C LIG 1 -6.316 1.324 -0.460 0.00 0.00 +0.053 A ATOM 25 C LIG 1 -5.078 0.805 -0.790 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -4.803 -0.568 -0.748 0.00 0.00 +0.077 A ATOM 27 N LIG 1 -3.538 -1.108 -1.084 0.00 0.00 -0.232 NA ATOM 28 C LIG 1 -2.605 -0.264 -1.442 0.00 0.00 +0.123 A ATOM 29 N LIG 1 -2.824 1.095 -1.506 0.00 0.00 -0.325 N ATOM 30 H LIG 1 -2.079 1.707 -1.806 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -5.832 -1.423 -0.353 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -7.094 -0.914 -0.013 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -4.006 1.713 -1.204 0.00 0.00 +0.162 A ATOM 34 N LIG 1 -4.164 3.001 -1.280 0.00 0.00 -0.153 NA ATOM 35 C LIG 1 -7.339 0.462 -0.066 0.00 0.00 +0.014 A ATOM 36 N LIG 1 -5.394 3.506 -0.951 0.00 0.00 -0.241 N ATOM 37 H LIG 1 -5.500 4.515 -1.012 0.00 0.00 +0.192 HD ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 5