REMARK Name = LIG001247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.591 0.277 -0.988 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -3.410 -0.120 -0.429 0.00 0.00 +0.256 C ATOM 3 O LIG 1 -3.196 -0.582 0.677 0.00 0.00 -0.269 OA ATOM 4 C LIG 1 -2.361 0.128 -1.415 0.00 0.00 +0.071 A ATOM 5 C LIG 1 -2.973 0.662 -2.536 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -2.259 1.005 -3.664 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -0.881 0.783 -3.630 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -0.262 0.236 -2.482 0.00 0.00 +0.024 A ATOM 9 C LIG 1 -0.992 -0.087 -1.328 0.00 0.00 +0.045 A ATOM 10 C LIG 1 -4.406 0.743 -2.261 0.00 0.00 +0.255 C ATOM 11 O LIG 1 -5.235 1.125 -3.064 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -6.087 -1.548 3.416 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -6.106 -1.068 2.286 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -6.187 0.288 2.102 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -6.132 0.827 2.957 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -5.872 0.982 0.960 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -5.533 2.163 1.020 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -5.898 0.197 -0.350 0.00 0.00 +0.171 C ATOM 19 C LIG 1 -6.457 -1.216 -0.201 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -5.976 -1.926 1.051 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 9 21 ATOM 21 N LIG 1 -0.426 -0.683 -0.184 0.00 0.00 -0.299 N ATOM 22 H LIG 1 -1.104 -0.741 0.582 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 0.883 -0.540 0.331 0.00 0.00 +0.128 A ATOM 24 N LIG 1 1.750 0.333 -0.210 0.00 0.00 -0.198 NA ATOM 25 C LIG 1 2.954 0.410 0.360 0.00 0.00 +0.236 A ATOM 26 N LIG 1 3.423 -0.368 1.334 0.00 0.00 -0.222 NA ATOM 27 C LIG 1 2.541 -1.238 1.845 0.00 0.00 +0.118 A ATOM 28 C LIG 1 1.252 -1.363 1.381 0.00 0.00 +0.063 A BRANCH 25 29 ATOM 29 N LIG 1 3.836 1.230 -0.334 0.00 0.00 -0.184 N ATOM 30 H LIG 1 3.390 1.760 -1.072 0.00 0.00 +0.177 HD BRANCH 29 31 ATOM 31 S LIG 1 4.909 2.127 0.563 0.00 0.00 +0.075 S ATOM 32 O LIG 1 4.290 2.555 1.799 0.00 0.00 -0.150 OA ATOM 33 O LIG 1 5.466 3.106 -0.350 0.00 0.00 -0.150 OA BRANCH 31 34 ATOM 34 C LIG 1 6.220 0.982 0.925 0.00 0.00 +0.109 A ATOM 35 C LIG 1 6.425 0.545 2.238 0.00 0.00 +0.030 A ATOM 36 C LIG 1 7.472 -0.337 2.514 0.00 0.00 +0.022 A ATOM 37 C LIG 1 8.309 -0.765 1.482 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 9.596 -1.854 1.825 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 8.112 -0.317 0.174 0.00 0.00 +0.022 A ATOM 40 C LIG 1 7.066 0.564 -0.108 0.00 0.00 +0.030 A ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 21 23 ENDBRANCH 9 21 TORSDOF 6