REMARK Name = LIG000850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.978 1.635 -0.584 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.021 2.324 0.068 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.944 3.188 -0.674 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.720 3.946 0.414 0.00 0.00 +0.031 C ATOM 5 C LIG 1 0.787 3.908 1.615 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.137 2.538 1.500 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -1.163 1.760 -1.800 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.881 2.356 -1.517 0.00 0.00 +0.099 A ATOM 9 S LIG 1 2.040 2.667 -3.200 0.00 0.00 -0.078 S ATOM 10 C LIG 1 3.175 1.393 -3.317 0.00 0.00 +0.078 A ATOM 11 C LIG 1 3.383 0.804 -2.082 0.00 0.00 +0.118 A ATOM 12 N LIG 1 2.638 1.378 -1.054 0.00 0.00 -0.239 NA BRANCH 11 13 ATOM 13 C LIG 1 4.334 -0.295 -1.879 0.00 0.00 +0.212 C ATOM 14 O LIG 1 5.072 -0.679 -2.787 0.00 0.00 -0.285 OA BRANCH 13 15 ATOM 15 C LIG 1 4.446 -0.962 -0.550 0.00 0.00 +0.027 A ATOM 16 C LIG 1 5.694 -1.485 -0.179 0.00 0.00 +0.057 A ATOM 17 C LIG 1 5.863 -2.141 1.043 0.00 0.00 +0.121 A ATOM 18 C LIG 1 4.771 -2.286 1.899 0.00 0.00 +0.045 A ATOM 19 C LIG 1 3.521 -1.783 1.531 0.00 0.00 +0.004 A ATOM 20 C LIG 1 3.357 -1.128 0.310 0.00 0.00 +0.012 A BRANCH 17 21 ATOM 21 O LIG 1 7.133 -2.589 1.279 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 7.356 -3.288 2.497 0.00 0.00 +0.277 C ENDBRANCH 17 21 ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -1.810 0.612 0.227 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -1.015 -0.698 0.444 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -0.588 -1.379 -0.876 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.198 -2.834 -0.646 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -1.376 -3.660 -0.130 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.405 -2.836 0.644 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.763 -1.669 1.386 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -4.213 1.052 -0.131 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -3.060 0.392 -0.503 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.932 0.241 -1.497 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -4.320 1.632 0.950 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -5.402 0.918 -1.122 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -5.037 1.397 -2.525 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -7.812 1.086 -0.831 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -6.529 1.740 -0.623 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -6.382 1.888 0.382 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 9