REMARK Name = BDB051512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.579 0.981 -0.677 0.00 0.00 +0.134 A ATOM 2 C LIG 1 0.190 0.783 -0.821 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -0.525 1.870 -1.337 0.00 0.00 +0.080 A ATOM 4 C LIG 1 -1.900 1.758 -1.496 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -2.594 0.591 -1.162 0.00 0.00 +0.164 A ATOM 6 C LIG 1 -1.884 -0.513 -0.665 0.00 0.00 +0.162 A ATOM 7 N LIG 1 0.060 3.019 -1.685 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 1.386 3.091 -1.528 0.00 0.00 +0.223 A ATOM 9 C LIG 1 -0.502 -0.412 -0.496 0.00 0.00 +0.062 A ATOM 10 N LIG 1 2.175 2.130 -1.043 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.364 -0.062 -0.122 0.00 0.00 -0.296 N ATOM 12 H LIG 1 1.976 -0.348 0.776 0.00 0.00 +0.154 HD BRANCH 11 14 ATOM 13 C LIG 1 4.354 -0.854 1.039 0.00 0.00 +0.142 A ATOM 14 C LIG 1 3.777 -0.155 -0.044 0.00 0.00 +0.075 A ATOM 15 C LIG 1 4.614 0.327 -1.052 0.00 0.00 +0.027 A ATOM 16 C LIG 1 6.000 0.162 -0.967 0.00 0.00 +0.012 A ATOM 17 C LIG 1 6.593 -0.507 0.116 0.00 0.00 +0.011 A ATOM 18 C LIG 1 5.745 -1.017 1.116 0.00 0.00 +0.058 A BRANCH 17 19 ATOM 19 C LIG 1 8.067 -0.643 0.141 0.00 0.00 +0.110 A ATOM 20 S LIG 1 8.895 -1.449 1.421 0.00 0.00 -0.067 S ATOM 21 C LIG 1 10.407 -1.139 0.668 0.00 0.00 +0.040 A ATOM 22 C LIG 1 10.185 -0.438 -0.516 0.00 0.00 +0.079 A ATOM 23 C LIG 1 11.293 -0.072 -1.307 0.00 0.00 +0.029 A ATOM 24 C LIG 1 12.585 -0.414 -0.895 0.00 0.00 +0.002 A ATOM 25 C LIG 1 12.783 -1.114 0.291 0.00 0.00 +0.001 A ATOM 26 C LIG 1 11.700 -1.489 1.092 0.00 0.00 +0.017 A ATOM 27 N LIG 1 8.858 -0.167 -0.801 0.00 0.00 -0.239 NA ENDBRANCH 17 19 BRANCH 13 29 ATOM 28 C LIG 1 3.975 -2.011 3.096 0.00 0.00 +0.277 C ATOM 29 O LIG 1 3.450 -1.323 1.967 0.00 0.00 -0.493 OA ENDBRANCH 13 29 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 6 30 ATOM 30 O LIG 1 -2.626 -1.627 -0.365 0.00 0.00 -0.491 OA ATOM 31 C LIG 1 -1.927 -2.809 0.001 0.00 0.00 +0.277 C ENDBRANCH 6 30 BRANCH 5 32 ATOM 32 O LIG 1 -3.947 0.418 -1.294 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.782 1.521 -1.632 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -5.087 2.416 -0.434 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -5.523 1.699 0.855 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -6.800 0.985 0.902 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 -7.934 1.703 0.308 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -9.268 0.948 0.519 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -9.219 -0.430 -0.006 0.00 0.00 -0.303 NA ATOM 40 C LIG 1 -10.470 -1.133 0.264 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -8.077 -1.143 0.604 0.00 0.00 +0.099 C ATOM 42 C LIG 1 -6.737 -0.396 0.398 0.00 0.00 +0.100 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10