REMARK Name = LIG001331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.362 -0.264 0.200 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -1.688 -0.024 1.388 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -1.958 -0.416 2.506 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.545 0.836 1.062 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -0.617 1.153 -0.292 0.00 0.00 -0.016 A ATOM 6 C LIG 1 0.353 1.948 -0.875 0.00 0.00 +0.030 A ATOM 7 C LIG 1 1.399 2.411 -0.069 0.00 0.00 +0.048 A ATOM 8 C LIG 1 1.453 2.095 1.303 0.00 0.00 +0.025 A ATOM 9 C LIG 1 0.466 1.295 1.885 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -1.824 0.527 -0.901 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -7.365 -2.211 1.433 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -6.245 -1.834 1.101 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -5.935 -0.498 1.049 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -6.668 0.138 1.330 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -4.779 0.085 0.585 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -4.702 1.308 0.472 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -3.681 -0.881 0.113 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -3.785 -2.214 0.853 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -5.174 -2.797 0.647 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 N LIG 1 2.452 3.176 -0.636 0.00 0.00 -0.216 N ATOM 21 H LIG 1 2.928 3.856 -0.046 0.00 0.00 +0.174 HD BRANCH 20 22 ATOM 22 S LIG 1 3.499 2.455 -1.751 0.00 0.00 +0.076 S ATOM 23 O LIG 1 2.752 1.954 -2.883 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 4.566 3.418 -1.943 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 4.185 1.088 -0.863 0.00 0.00 +0.151 A ATOM 26 C LIG 1 3.569 -0.158 -0.752 0.00 0.00 +0.161 A ATOM 27 C LIG 1 4.116 -1.228 -0.046 0.00 0.00 +0.022 A ATOM 28 C LIG 1 3.183 -2.292 -0.159 0.00 0.00 +0.049 A ATOM 29 C LIG 1 2.141 -1.815 -0.918 0.00 0.00 +0.196 A ATOM 30 C LIG 1 5.364 -1.061 0.581 0.00 0.00 +0.012 A ATOM 31 C LIG 1 6.016 0.173 0.471 0.00 0.00 +0.003 A ATOM 32 O LIG 1 2.368 -0.528 -1.281 0.00 0.00 -0.461 OA ATOM 33 C LIG 1 5.439 1.228 -0.240 0.00 0.00 +0.032 A ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 7 20 TORSDOF 4