REMARK Name = BDB011998 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.574 0.086 -0.520 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.225 0.831 -1.673 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.023 0.244 -2.419 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.893 2.171 -1.845 0.00 0.00 -0.262 N ATOM 5 C LIG 1 0.041 2.927 -1.032 0.00 0.00 +0.058 A ATOM 6 C LIG 1 1.201 2.423 -0.367 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.945 3.325 0.442 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.638 4.676 0.560 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.551 5.176 -0.122 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.713 1.063 -0.405 0.00 0.00 -0.263 N ATOM 11 C LIG 1 3.106 0.834 -0.303 0.00 0.00 +0.251 C ATOM 12 O LIG 1 3.980 1.663 -0.545 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -0.229 4.316 -0.898 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.890 -0.025 -0.914 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.578 -0.502 0.138 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.069 -1.091 1.302 0.00 0.00 +0.014 A ATOM 17 C LIG 1 3.541 -2.342 1.712 0.00 0.00 +0.012 A ATOM 18 C LIG 1 4.525 -3.001 0.968 0.00 0.00 +0.017 A ATOM 19 C LIG 1 5.041 -2.394 -0.187 0.00 0.00 +0.012 A ATOM 20 C LIG 1 4.581 -1.142 -0.594 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 5.047 -4.341 1.354 0.00 0.00 +0.160 C ATOM 22 O LIG 1 5.715 -4.996 0.558 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 4.701 -4.890 2.716 0.00 0.00 +0.091 C ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 25 ATOM 24 C LIG 1 -1.248 -1.919 0.797 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -1.201 -1.227 -0.396 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -1.629 -1.626 -1.234 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -0.745 -1.490 1.832 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -1.943 -3.294 0.688 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -2.425 -3.793 2.051 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 0.181 -4.579 0.677 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -1.058 -4.255 -0.041 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -1.565 -5.124 -0.200 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 -1.613 2.846 -2.939 0.00 0.00 +0.173 C BRANCH 33 34 ATOM 34 C LIG 1 -2.998 3.323 -2.587 0.00 0.00 +0.109 A ATOM 35 C LIG 1 -3.740 3.289 -1.363 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -4.941 3.895 -1.694 0.00 0.00 +0.168 A ATOM 37 C LIG 1 -6.002 4.090 -0.808 0.00 0.00 +0.049 A ATOM 38 C LIG 1 -5.813 3.639 0.503 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -4.619 3.028 0.888 0.00 0.00 +0.001 A ATOM 40 O LIG 1 -4.919 4.270 -3.000 0.00 0.00 -0.354 OA ATOM 41 C LIG 1 -3.572 2.847 -0.034 0.00 0.00 +0.013 A ATOM 42 N LIG 1 -3.703 3.929 -3.561 0.00 0.00 -0.080 NA ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 7