REMARK Name = LIG000406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.710 -0.171 0.419 0.00 0.00 +0.076 C ATOM 2 C LIG 1 0.550 -1.073 -0.731 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -0.417 -2.059 -0.817 0.00 0.00 +0.097 A ATOM 4 S LIG 1 -0.221 -3.079 -2.147 0.00 0.00 -0.075 S ATOM 5 C LIG 1 1.072 -2.156 -2.756 0.00 0.00 -0.008 A ATOM 6 C LIG 1 1.707 -2.547 -4.052 0.00 0.00 +0.052 C ATOM 7 N LIG 1 -1.519 -2.224 0.030 0.00 0.00 -0.275 N ATOM 8 C LIG 1 -2.099 -1.200 0.760 0.00 0.00 +0.164 A ATOM 9 N LIG 1 -3.127 -1.654 1.444 0.00 0.00 -0.132 NA ATOM 10 N LIG 1 -3.263 -2.979 1.169 0.00 0.00 -0.134 NA ATOM 11 C LIG 1 -1.680 0.231 0.686 0.00 0.00 +0.184 C ATOM 12 C LIG 1 -2.314 -3.329 0.323 0.00 0.00 +0.135 A ATOM 13 C LIG 1 -2.107 -4.720 -0.145 0.00 0.00 +0.088 C ATOM 14 C LIG 1 1.374 -1.077 -1.937 0.00 0.00 -0.029 A ATOM 15 C LIG 1 2.422 -0.058 -2.275 0.00 0.00 +0.045 C ATOM 16 N LIG 1 -0.266 0.414 1.016 0.00 0.00 -0.271 NA ENDROOT BRANCH 1 20 ATOM 17 C LIG 1 4.636 0.554 2.008 0.00 0.00 +0.048 A ATOM 18 C LIG 1 4.332 -0.694 1.464 0.00 0.00 +0.025 A ATOM 19 C LIG 1 3.058 -0.943 0.946 0.00 0.00 +0.012 A ATOM 20 C LIG 1 2.088 0.067 0.953 0.00 0.00 +0.001 A ATOM 21 C LIG 1 2.394 1.313 1.518 0.00 0.00 +0.012 A ATOM 22 C LIG 1 3.667 1.558 2.040 0.00 0.00 +0.025 A BRANCH 17 23 ATOM 23 N LIG 1 5.941 0.823 2.511 0.00 0.00 -0.217 N ATOM 24 H LIG 1 6.014 1.552 3.219 0.00 0.00 +0.174 HD BRANCH 23 25 ATOM 25 S LIG 1 7.212 0.953 1.391 0.00 0.00 +0.065 S ATOM 26 O LIG 1 7.267 -0.270 0.619 0.00 0.00 -0.151 OA ATOM 27 O LIG 1 8.355 1.379 2.173 0.00 0.00 -0.151 OA BRANCH 25 29 ATOM 28 C LIG 1 6.782 3.520 0.739 0.00 0.00 +0.030 C ATOM 29 C LIG 1 6.759 2.247 0.321 0.00 0.00 +0.148 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 11 30 ATOM 30 C LIG 1 -2.052 0.943 -0.611 0.00 0.00 +0.155 C BRANCH 30 31 ATOM 31 C LIG 1 -3.527 0.851 -0.890 0.00 0.00 +0.310 C ATOM 32 O LIG 1 -3.985 0.272 -1.865 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.234 1.516 0.058 0.00 0.00 -0.459 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.685 1.509 0.041 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -6.230 2.204 -1.212 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -6.237 0.087 0.193 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -6.093 2.329 1.274 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 11 30 TORSDOF 8