REMARK Name = BDB043778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.442 -0.921 -0.807 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.663 -0.366 0.101 0.00 0.00 -0.308 N ATOM 3 H LIG 1 3.043 -0.726 -0.768 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.320 -0.472 0.373 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.833 -0.161 1.462 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.619 0.212 1.047 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 4.179 -0.845 2.029 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 5.171 -1.948 1.596 0.00 0.00 -0.009 C ATOM 9 C LIG 1 6.629 -1.466 1.503 0.00 0.00 +0.003 C ATOM 10 C LIG 1 7.585 -2.623 1.208 0.00 0.00 +0.000 C ATOM 11 C LIG 1 7.165 -3.404 -0.034 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.722 -3.890 0.072 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.759 -2.734 0.348 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.665 1.074 0.314 0.00 0.00 +0.243 C BRANCH 14 15 ATOM 15 O LIG 1 5.185 0.353 -0.819 0.00 0.00 -0.379 OA ATOM 16 H LIG 1 5.445 1.029 -1.478 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.059 2.391 -0.187 0.00 0.00 +0.338 C ATOM 18 O LIG 1 4.181 2.768 -1.351 0.00 0.00 -0.248 OA BRANCH 17 19 ATOM 19 O LIG 1 3.444 3.086 0.806 0.00 0.00 -0.460 OA BRANCH 19 21 ATOM 20 C LIG 1 2.631 5.160 1.670 0.00 0.00 +0.052 C ATOM 21 C LIG 1 2.795 4.312 0.412 0.00 0.00 +0.170 C ATOM 22 C LIG 1 1.435 4.004 -0.208 0.00 0.00 +0.052 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -0.934 -0.568 -0.460 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -1.133 -0.505 0.534 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -1.911 -0.387 -1.406 0.00 0.00 +0.217 C ATOM 26 O LIG 1 -1.700 -0.590 -2.594 0.00 0.00 -0.275 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.263 0.027 -0.822 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -4.374 0.062 -1.889 0.00 0.00 +0.049 C BRANCH 28 29 ATOM 29 C LIG 1 -5.040 -1.297 -2.059 0.00 0.00 -0.039 A ATOM 30 C LIG 1 -6.098 -1.748 -1.216 0.00 0.00 -0.015 A ATOM 31 C LIG 1 -6.641 -3.042 -1.435 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -7.689 -3.512 -0.627 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -8.215 -2.728 0.397 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -7.695 -1.461 0.627 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.132 -3.850 -2.464 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -5.095 -3.404 -3.276 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.650 -0.980 -0.166 0.00 0.00 +0.009 A ATOM 38 C LIG 1 -4.553 -2.139 -3.073 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.156 1.348 -0.036 0.00 0.00 +0.109 C BRANCH 39 40 ATOM 40 C LIG 1 -2.850 2.582 -0.874 0.00 0.00 +0.216 C ATOM 41 N LIG 1 -2.787 3.789 -0.190 0.00 0.00 -0.297 N ATOM 42 C LIG 1 -2.891 3.951 1.264 0.00 0.00 +0.136 C ATOM 43 C LIG 1 -2.331 5.305 1.716 0.00 0.00 +0.179 C ATOM 44 O LIG 1 -2.986 6.419 1.096 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -3.402 6.175 -0.257 0.00 0.00 +0.179 C ATOM 46 C LIG 1 -2.647 5.035 -0.948 0.00 0.00 +0.136 C ATOM 47 O LIG 1 -2.689 2.521 -2.091 0.00 0.00 -0.276 OA ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 48 ATOM 48 C LIG 1 0.632 -2.389 -1.196 0.00 0.00 +0.088 C BRANCH 48 49 ATOM 49 C LIG 1 0.401 -3.386 -0.108 0.00 0.00 +0.061 A ATOM 50 N LIG 1 1.359 -4.345 0.155 0.00 0.00 -0.241 NA ATOM 51 C LIG 1 0.854 -5.101 1.101 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -0.390 -4.671 1.475 0.00 0.00 -0.351 N ATOM 53 H LIG 1 -0.982 -5.102 2.171 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -0.702 -3.589 0.698 0.00 0.00 +0.107 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 17