REMARK Name = LIG001221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.130 -1.839 1.256 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -0.664 -2.119 -0.023 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.633 -3.443 -0.496 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -0.084 -4.467 0.274 0.00 0.00 +0.001 A ATOM 5 C LIG 1 0.445 -4.181 1.527 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.425 -2.873 2.018 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.234 -1.068 -0.879 0.00 0.00 -0.009 A ATOM 8 C LIG 1 -2.455 -0.463 -0.602 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -3.420 -0.721 0.509 0.00 0.00 +0.145 C ATOM 10 N LIG 1 -4.463 0.268 0.269 0.00 0.00 -0.282 N ATOM 11 C LIG 1 -4.262 0.957 -0.912 0.00 0.00 +0.248 C ATOM 12 O LIG 1 -5.002 1.748 -1.460 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.966 0.525 -1.443 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.314 0.955 -2.583 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -1.090 0.360 -2.880 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.558 -0.638 -2.041 0.00 0.00 +0.009 A BRANCH 10 17 ATOM 17 C LIG 1 -5.689 0.275 1.059 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -6.831 -0.362 0.268 0.00 0.00 +0.240 C ATOM 19 O LIG 1 -6.793 -1.532 -0.114 0.00 0.00 -0.273 OA ATOM 20 N LIG 1 -7.895 0.443 -0.051 0.00 0.00 -0.255 N ATOM 21 H LIG 1 -8.629 0.007 -0.591 0.00 0.00 +0.158 HD ATOM 22 C LIG 1 -8.020 1.797 0.118 0.00 0.00 +0.219 C ATOM 23 O LIG 1 -9.016 2.387 -0.297 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 -6.887 2.522 0.799 0.00 0.00 +0.098 C ATOM 25 C LIG 1 -6.058 1.615 1.691 0.00 0.00 +0.041 C ENDBRANCH 10 17 ENDBRANCH 2 7 BRANCH 1 26 ATOM 26 O LIG 1 -0.188 -0.523 1.650 0.00 0.00 -0.482 OA BRANCH 26 27 ATOM 27 C LIG 1 0.409 -0.151 2.887 0.00 0.00 +0.326 C BRANCH 27 30 ATOM 28 N LIG 1 2.407 0.273 1.581 0.00 0.00 -0.204 N ATOM 29 H LIG 1 1.751 0.291 0.805 0.00 0.00 +0.177 HD ATOM 30 C LIG 1 1.933 -0.050 2.845 0.00 0.00 +0.270 C ATOM 31 O LIG 1 2.616 -0.207 3.854 0.00 0.00 -0.270 OA BRANCH 28 33 ATOM 32 C LIG 1 4.102 0.615 0.138 0.00 0.00 +0.158 C ATOM 33 N LIG 1 3.747 0.381 1.360 0.00 0.00 -0.186 NA BRANCH 32 36 ATOM 34 C LIG 1 6.722 0.358 2.033 0.00 0.00 +0.068 C ATOM 35 C LIG 1 6.622 0.635 0.578 0.00 0.00 +0.066 A ATOM 36 C LIG 1 5.488 0.742 -0.219 0.00 0.00 +0.088 A ATOM 37 N LIG 1 5.976 1.008 -1.487 0.00 0.00 -0.298 N ATOM 38 C LIG 1 7.365 1.043 -1.389 0.00 0.00 +0.138 A ATOM 39 C LIG 1 8.104 1.301 -2.577 0.00 0.00 +0.047 A ATOM 40 C LIG 1 7.455 1.502 -3.740 0.00 0.00 +0.005 A ATOM 41 C LIG 1 6.005 1.462 -3.814 0.00 0.00 +0.018 A ATOM 42 C LIG 1 5.301 1.217 -2.695 0.00 0.00 +0.093 A ATOM 43 N LIG 1 7.768 0.821 -0.160 0.00 0.00 -0.232 NA ENDBRANCH 32 36 ENDBRANCH 28 33 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 7