REMARK Name = LIG000054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.270 -1.816 -0.196 0.00 0.00 +0.069 A ATOM 2 N LIG 1 -0.884 -1.159 -0.546 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.178 0.258 -0.466 0.00 0.00 +0.139 C ATOM 4 C LIG 1 -2.389 0.639 -1.331 0.00 0.00 +0.107 C ATOM 5 N LIG 1 -3.504 -0.293 -1.098 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -3.131 -1.658 -1.534 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -1.783 -2.076 -1.032 0.00 0.00 +0.124 A ATOM 8 N LIG 1 -1.259 -3.284 -1.040 0.00 0.00 -0.239 NA ATOM 9 C LIG 1 0.003 -3.134 -0.524 0.00 0.00 +0.139 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 5.925 0.022 0.754 0.00 0.00 -0.282 N ATOM 11 C LIG 1 5.064 0.493 1.735 0.00 0.00 +0.248 C ATOM 12 O LIG 1 5.327 1.205 2.685 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 3.731 -0.030 1.416 0.00 0.00 +0.042 A ATOM 14 C LIG 1 3.817 -0.735 0.217 0.00 0.00 -0.017 A ATOM 15 C LIG 1 2.691 -1.330 -0.325 0.00 0.00 +0.016 A ATOM 16 C LIG 1 1.469 -1.203 0.358 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.410 -0.492 1.578 0.00 0.00 +0.011 A ATOM 18 C LIG 1 2.550 0.109 2.117 0.00 0.00 +0.014 A ATOM 19 C LIG 1 5.216 -0.692 -0.301 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 10.708 1.499 -1.470 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 9.727 1.250 -0.776 0.00 0.00 +0.219 C ATOM 22 N LIG 1 8.618 2.058 -0.802 0.00 0.00 -0.255 N ATOM 23 H LIG 1 8.655 2.800 -1.488 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 7.348 1.690 -0.421 0.00 0.00 +0.240 C ATOM 25 O LIG 1 6.369 2.258 -0.899 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 7.278 0.543 0.603 0.00 0.00 +0.163 C ATOM 27 C LIG 1 8.279 -0.538 0.206 0.00 0.00 +0.041 C ATOM 28 C LIG 1 9.676 0.062 0.157 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 1 16 BRANCH 5 29 ATOM 29 C LIG 1 -4.745 0.117 -1.772 0.00 0.00 +0.120 C BRANCH 29 30 ATOM 30 C LIG 1 -5.409 1.321 -1.125 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -6.146 1.219 0.079 0.00 0.00 -0.013 A ATOM 32 C LIG 1 -6.728 2.383 0.617 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -6.590 3.620 -0.013 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -5.870 3.717 -1.198 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.285 2.578 -1.750 0.00 0.00 +0.005 A BRANCH 31 36 ATOM 36 C LIG 1 -6.348 -0.056 0.782 0.00 0.00 -0.017 A ATOM 37 C LIG 1 -7.551 -0.768 0.637 0.00 0.00 +0.010 A ATOM 38 C LIG 1 -7.748 -1.980 1.303 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -6.744 -2.491 2.122 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -6.987 -3.985 2.940 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -5.547 -1.799 2.284 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -5.354 -0.585 1.620 0.00 0.00 +0.010 A ENDBRANCH 31 36 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 5