REMARK Name = LIG001257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.389 0.268 -0.234 0.00 0.00 -0.282 N ATOM 2 C LIG 1 1.501 -0.247 0.701 0.00 0.00 +0.248 C ATOM 3 O LIG 1 1.687 -0.460 1.882 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.250 -0.528 -0.011 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.454 -0.263 -1.366 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -0.566 -0.458 -2.283 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -1.799 -0.917 -1.807 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -1.987 -1.166 -0.429 0.00 0.00 +0.112 A ATOM 9 C LIG 1 -0.951 -0.989 0.492 0.00 0.00 +0.042 A ATOM 10 C LIG 1 1.858 0.191 -1.587 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 7.472 0.004 1.877 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 6.350 0.134 1.397 0.00 0.00 +0.219 C ATOM 13 N LIG 1 5.733 -0.907 0.750 0.00 0.00 -0.255 N ATOM 14 H LIG 1 6.245 -1.779 0.726 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 4.565 -0.876 0.022 0.00 0.00 +0.240 C ATOM 16 O LIG 1 4.230 -1.847 -0.655 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 3.814 0.464 0.011 0.00 0.00 +0.163 C ATOM 18 C LIG 1 4.118 1.262 1.279 0.00 0.00 +0.041 C ATOM 19 C LIG 1 5.621 1.458 1.401 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 S LIG 1 -3.563 -1.777 0.120 0.00 0.00 +0.088 S ATOM 21 O LIG 1 -3.484 -2.073 1.536 0.00 0.00 -0.148 OA ATOM 22 O LIG 1 -3.931 -2.818 -0.823 0.00 0.00 -0.148 OA BRANCH 20 23 ATOM 23 N LIG 1 -4.625 -0.470 -0.080 0.00 0.00 -0.168 N ATOM 24 C LIG 1 -4.326 0.834 0.358 0.00 0.00 +0.349 A ATOM 25 O LIG 1 -3.227 1.165 0.787 0.00 0.00 -0.245 OA ATOM 26 N LIG 1 -5.313 1.772 0.273 0.00 0.00 -0.274 N ATOM 27 H LIG 1 -5.084 2.707 0.572 0.00 0.00 +0.173 HD ATOM 28 C LIG 1 -6.600 1.513 -0.062 0.00 0.00 +0.254 A ATOM 29 O LIG 1 -7.471 2.373 -0.080 0.00 0.00 -0.268 OA ATOM 30 C LIG 1 -6.906 0.117 -0.389 0.00 0.00 +0.090 A ATOM 31 C LIG 1 -5.971 -0.832 -0.380 0.00 0.00 +0.122 A ENDBRANCH 20 23 ENDBRANCH 8 20 TORSDOF 3