REMARK Name = LIG000814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.027 -3.168 -0.688 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.316 -2.620 -0.236 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.339 -1.655 0.747 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.263 -1.286 1.243 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.418 -3.284 -0.925 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.767 -4.147 -2.011 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.396 -4.457 -1.419 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.294 -1.129 -0.965 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.073 -1.036 0.028 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.627 -2.134 -1.632 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.488 -2.155 -2.852 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.724 0.065 -1.653 0.00 0.00 +0.143 C BRANCH 12 16 ATOM 13 C LIG 1 4.855 2.141 0.494 0.00 0.00 -0.006 A ATOM 14 C LIG 1 3.567 2.680 0.454 0.00 0.00 +0.054 A ATOM 15 C LIG 1 2.542 1.997 -0.201 0.00 0.00 +0.122 A ATOM 16 C LIG 1 2.778 0.789 -0.864 0.00 0.00 +0.011 A ATOM 17 C LIG 1 4.072 0.245 -0.803 0.00 0.00 +0.009 A ATOM 18 C LIG 1 5.096 0.908 -0.121 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 6.063 1.499 3.400 0.00 0.00 +0.067 C ATOM 20 C LIG 1 6.485 2.559 2.447 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.930 2.822 1.203 0.00 0.00 +0.042 A ATOM 22 S LIG 1 6.726 4.159 0.481 0.00 0.00 -0.075 S ATOM 23 C LIG 1 7.751 4.267 1.850 0.00 0.00 +0.156 A ATOM 24 N LIG 1 7.545 3.381 2.798 0.00 0.00 -0.252 NA ENDBRANCH 13 21 BRANCH 15 25 ATOM 25 O LIG 1 1.307 2.577 -0.167 0.00 0.00 -0.506 OA ATOM 26 H LIG 1 0.672 1.918 0.147 0.00 0.00 +0.292 HD ENDBRANCH 15 25 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -2.500 -5.337 -2.246 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.023 -5.836 -2.932 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -2.632 -0.879 1.109 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 -2.757 0.270 0.199 0.00 0.00 -0.281 N ATOM 31 C LIG 1 -2.498 1.575 0.592 0.00 0.00 +0.248 C ATOM 32 O LIG 1 -2.193 1.987 1.692 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -2.648 2.414 -0.600 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -2.934 1.583 -1.684 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -3.099 2.122 -2.948 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -2.998 3.513 -3.090 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.731 4.340 -1.980 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.547 3.788 -0.713 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -2.993 0.161 -1.235 0.00 0.00 +0.144 C ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 C LIG 1 -3.945 -1.655 1.329 0.00 0.00 +0.012 C ATOM 41 C LIG 1 -5.071 -0.722 1.815 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -3.760 -2.771 2.364 0.00 0.00 +0.009 C ENDBRANCH 29 40 ENDBRANCH 3 29 TORSDOF 9