REMARK Name = LIG001109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.053 0.799 2.242 0.00 0.00 -0.299 N ATOM 2 H LIG 1 0.428 0.741 1.288 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.162 0.123 2.392 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -1.961 -0.102 1.275 0.00 0.00 +0.071 A ATOM 5 C LIG 1 -1.697 0.198 -0.130 0.00 0.00 +0.256 C ATOM 6 N LIG 1 -2.788 -0.211 -0.845 0.00 0.00 -0.222 N ATOM 7 C LIG 1 -3.702 -0.830 -0.039 0.00 0.00 +0.255 C ATOM 8 O LIG 1 -4.735 -1.396 -0.339 0.00 0.00 -0.270 OA ATOM 9 O LIG 1 -0.663 0.700 -0.529 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 -3.191 -0.733 1.329 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -3.725 -1.180 2.517 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -2.962 -0.969 3.667 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.702 -0.326 3.604 0.00 0.00 +0.024 A BRANCH 6 14 ATOM 14 C LIG 1 -2.793 -0.228 -2.300 0.00 0.00 +0.171 C ATOM 15 C LIG 1 -2.347 -1.609 -2.792 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -1.705 -2.406 -2.110 0.00 0.00 -0.273 OA ATOM 17 N LIG 1 -2.661 -1.905 -4.099 0.00 0.00 -0.255 N ATOM 18 H LIG 1 -2.362 -2.812 -4.431 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 -3.495 -1.210 -4.939 0.00 0.00 +0.219 C ATOM 20 O LIG 1 -3.782 -1.647 -6.050 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -3.988 0.132 -4.447 0.00 0.00 +0.098 C ATOM 22 C LIG 1 -4.132 0.144 -2.932 0.00 0.00 +0.041 C ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 25 ATOM 23 C LIG 1 3.283 1.778 3.226 0.00 0.00 +0.236 A ATOM 24 N LIG 1 2.269 1.336 2.486 0.00 0.00 -0.198 NA ATOM 25 C LIG 1 1.068 1.246 3.079 0.00 0.00 +0.128 A ATOM 26 C LIG 1 0.896 1.600 4.398 0.00 0.00 +0.063 A ATOM 27 C LIG 1 2.024 2.000 5.081 0.00 0.00 +0.118 A ATOM 28 N LIG 1 3.244 2.065 4.526 0.00 0.00 -0.222 NA BRANCH 23 29 ATOM 29 N LIG 1 4.570 1.677 2.710 0.00 0.00 -0.184 N ATOM 30 H LIG 1 5.282 2.004 3.352 0.00 0.00 +0.177 HD BRANCH 29 31 ATOM 31 S LIG 1 4.797 2.215 1.151 0.00 0.00 +0.075 S ATOM 32 O LIG 1 6.228 2.184 0.921 0.00 0.00 -0.150 OA ATOM 33 O LIG 1 4.053 3.443 0.961 0.00 0.00 -0.150 OA BRANCH 31 39 ATOM 34 C LIG 1 2.386 -2.158 -2.314 0.00 0.00 +0.045 C ATOM 35 C LIG 1 2.984 -1.059 -1.480 0.00 0.00 -0.032 A ATOM 36 C LIG 1 2.675 0.293 -1.709 0.00 0.00 +0.046 A ATOM 37 CL LIG 1 1.626 0.770 -2.999 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 3.224 1.296 -0.906 0.00 0.00 +0.049 A ATOM 39 C LIG 1 4.105 0.947 0.120 0.00 0.00 +0.110 A ATOM 40 C LIG 1 4.443 -0.388 0.350 0.00 0.00 +0.029 A ATOM 41 C LIG 1 3.877 -1.386 -0.445 0.00 0.00 +0.007 A ENDBRANCH 31 39 ENDBRANCH 29 31 ENDBRANCH 23 29 ENDBRANCH 1 25 TORSDOF 6