REMARK Name = LIG000823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.772 -0.641 -0.074 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.235 -1.937 -0.060 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.067 -2.213 -0.531 0.00 0.00 -0.037 A ATOM 4 C LIG 1 0.821 -1.133 -1.023 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.296 0.159 -1.017 0.00 0.00 +0.134 A ATOM 6 C LIG 1 -0.996 0.410 -0.567 0.00 0.00 +0.069 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.009 -1.163 0.947 0.00 0.00 +0.270 C ATOM 8 N LIG 1 -3.073 -0.321 0.369 0.00 0.00 -0.280 N ATOM 9 H LIG 1 -3.336 0.654 0.314 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -3.852 -2.344 1.224 0.00 0.00 -0.268 OA BRANCH 7 14 ATOM 11 N LIG 1 -7.189 0.569 1.160 0.00 0.00 -0.213 N ATOM 12 C LIG 1 -6.129 0.161 0.354 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -5.992 0.415 -1.101 0.00 0.00 +0.068 C ATOM 14 C LIG 1 -5.268 -0.482 1.235 0.00 0.00 +0.170 A ATOM 15 N LIG 1 -5.735 -0.342 2.510 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 -6.839 0.385 2.462 0.00 0.00 -0.060 NA BRANCH 11 19 ATOM 17 C LIG 1 -10.168 2.747 1.555 0.00 0.00 +0.122 A ATOM 18 C LIG 1 -8.966 2.086 1.796 0.00 0.00 +0.077 A ATOM 19 C LIG 1 -8.441 1.172 0.854 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -9.176 0.862 -0.305 0.00 0.00 +0.146 A ATOM 21 C LIG 1 -10.371 1.550 -0.546 0.00 0.00 +0.051 A ATOM 22 C LIG 1 -10.855 2.487 0.372 0.00 0.00 +0.049 A BRANCH 17 24 ATOM 23 C LIG 1 -10.156 3.889 3.641 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -10.764 3.665 2.373 0.00 0.00 -0.495 OA ENDBRANCH 17 24 BRANCH 20 25 ATOM 25 O LIG 1 -8.722 -0.148 -1.106 0.00 0.00 -0.493 OA ATOM 26 C LIG 1 -9.612 -0.676 -2.084 0.00 0.00 +0.277 C ENDBRANCH 20 25 ENDBRANCH 11 19 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 27 ATOM 27 C LIG 1 0.672 -3.629 -0.517 0.00 0.00 -0.012 C ATOM 28 C LIG 1 -0.273 -4.713 0.050 0.00 0.00 +0.015 C ATOM 29 C LIG 1 1.948 -3.638 0.353 0.00 0.00 +0.015 C ATOM 30 C LIG 1 1.037 -4.052 -1.957 0.00 0.00 +0.015 C ENDBRANCH 3 27 BRANCH 5 31 ATOM 31 O LIG 1 1.012 1.238 -1.556 0.00 0.00 -0.425 OA BRANCH 31 32 ATOM 32 C LIG 1 2.266 1.492 -0.995 0.00 0.00 +0.330 C ATOM 33 O LIG 1 2.756 0.923 -0.027 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 C LIG 1 2.913 2.634 -1.778 0.00 0.00 +0.223 C BRANCH 34 35 ATOM 35 N LIG 1 4.374 2.710 -1.583 0.00 0.00 -0.333 N ATOM 36 H LIG 1 4.592 2.898 -0.594 0.00 0.00 +0.147 HD BRANCH 35 37 ATOM 37 C LIG 1 5.141 1.625 -2.034 0.00 0.00 +0.041 A ATOM 38 C LIG 1 6.190 1.115 -1.278 0.00 0.00 +0.070 A ATOM 39 C LIG 1 6.668 1.488 0.055 0.00 0.00 +0.256 C ATOM 40 N LIG 1 7.685 0.629 0.372 0.00 0.00 -0.222 N ATOM 41 C LIG 1 7.956 -0.224 -0.661 0.00 0.00 +0.255 C ATOM 42 O LIG 1 8.829 -1.066 -0.754 0.00 0.00 -0.270 OA ATOM 43 O LIG 1 6.205 2.396 0.723 0.00 0.00 -0.269 OA ATOM 44 C LIG 1 6.981 0.064 -1.711 0.00 0.00 +0.051 A ATOM 45 C LIG 1 6.801 -0.533 -2.941 0.00 0.00 +0.014 A ATOM 46 C LIG 1 5.779 -0.028 -3.745 0.00 0.00 +0.003 A ATOM 47 C LIG 1 4.967 1.041 -3.300 0.00 0.00 +0.024 A BRANCH 40 48 ATOM 48 C LIG 1 8.487 0.762 1.578 0.00 0.00 +0.171 C ATOM 49 C LIG 1 9.805 1.467 1.239 0.00 0.00 +0.240 C ATOM 50 O LIG 1 9.961 2.200 0.264 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 10.826 1.291 2.147 0.00 0.00 -0.255 N ATOM 52 H LIG 1 11.694 1.764 1.930 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 10.858 0.443 3.228 0.00 0.00 +0.219 C ATOM 54 O LIG 1 11.868 0.334 3.918 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 9.575 -0.289 3.551 0.00 0.00 +0.098 C ATOM 56 C LIG 1 8.763 -0.559 2.293 0.00 0.00 +0.041 C ENDBRANCH 40 48 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 12