REMARK Name = BDB005906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.325 -0.454 0.412 0.00 0.00 -0.307 N ATOM 2 C LIG 1 -1.008 -1.512 -0.177 0.00 0.00 +0.097 A ATOM 3 C LIG 1 -0.133 -1.933 -1.185 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.496 -2.923 -2.095 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.753 -3.454 -1.916 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.604 -3.105 -0.921 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.061 -1.278 -1.120 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -2.247 -2.150 -0.017 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.961 -0.443 -0.120 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 1.935 0.386 0.359 0.00 0.00 -0.295 N ATOM 11 C LIG 1 2.966 0.883 -0.618 0.00 0.00 +0.090 C ATOM 12 C LIG 1 2.360 1.475 -1.889 0.00 0.00 +0.029 C ATOM 13 C LIG 1 4.034 -0.200 -0.924 0.00 0.00 +0.130 C ATOM 14 N LIG 1 4.643 -0.661 0.334 0.00 0.00 -0.296 N ATOM 15 C LIG 1 5.822 -0.120 0.848 0.00 0.00 +0.253 C ATOM 16 O LIG 1 6.147 -0.227 2.027 0.00 0.00 -0.272 OA ATOM 17 C LIG 1 3.662 -1.190 1.284 0.00 0.00 +0.127 C ATOM 18 C LIG 1 2.594 -0.120 1.606 0.00 0.00 +0.127 C BRANCH 15 19 ATOM 19 C LIG 1 6.716 0.618 -0.100 0.00 0.00 +0.187 C ATOM 20 C LIG 1 8.215 0.581 0.082 0.00 0.00 +0.053 C ATOM 21 C LIG 1 7.587 -0.151 -1.065 0.00 0.00 +0.053 C ATOM 22 F LIG 1 6.221 1.830 -0.584 0.00 0.00 -0.232 F ENDBRANCH 15 19 ENDBRANCH 9 10 BRANCH 5 23 ATOM 23 C LIG 1 -2.249 -4.498 -2.827 0.00 0.00 +0.201 A ATOM 24 N LIG 1 -3.465 -5.022 -2.621 0.00 0.00 -0.270 N ATOM 25 H LIG 1 -4.109 -4.783 -1.885 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -3.660 -5.935 -3.580 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -4.655 -6.627 -3.723 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -2.545 -5.966 -4.383 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -1.634 -4.997 -3.847 0.00 0.00 -0.053 NA ENDBRANCH 5 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.184 -1.994 1.079 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -4.433 -1.384 0.903 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -5.323 -1.302 1.970 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -6.842 -0.529 1.780 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -4.952 -1.857 3.184 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -3.770 -2.485 3.392 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -2.928 -2.554 2.332 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 1 38 ATOM 37 C LIG 1 -1.069 0.156 2.707 0.00 0.00 +0.031 C ATOM 38 C LIG 1 -0.833 0.628 1.270 0.00 0.00 +0.091 C BRANCH 38 39 ATOM 39 C LIG 1 -2.019 1.432 0.648 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -1.697 1.892 -0.793 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -2.539 3.092 -1.209 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.215 4.323 -0.346 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -3.385 5.307 -0.372 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -1.831 3.941 1.095 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -2.468 2.624 1.528 0.00 0.00 +0.006 C ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 6