REMARK Name = LIG000952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.818 -0.134 -0.523 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -2.038 0.831 -1.137 0.00 0.00 -0.283 N ATOM 3 C LIG 1 -0.547 0.660 -1.173 0.00 0.00 +0.198 C ATOM 4 C LIG 1 -0.070 2.086 -1.349 0.00 0.00 +0.225 C ATOM 5 F LIG 1 -0.405 2.861 -0.274 0.00 0.00 -0.240 F ATOM 6 C LIG 1 -0.975 2.502 -2.503 0.00 0.00 +0.168 C ATOM 7 C LIG 1 -2.317 2.051 -1.825 0.00 0.00 +0.143 C ATOM 8 O LIG 1 -2.096 -1.115 -0.037 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 0.007 0.245 0.169 0.00 0.00 +0.237 C ATOM 10 N LIG 1 0.864 -0.836 0.172 0.00 0.00 -0.310 N ATOM 11 H LIG 1 1.173 -0.572 1.466 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -0.381 0.935 1.102 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 1.696 -1.885 0.176 0.00 0.00 +0.139 C BRANCH 13 14 ATOM 14 C LIG 1 3.151 -1.502 0.288 0.00 0.00 -0.030 A ATOM 15 C LIG 1 4.029 -2.353 0.864 0.00 0.00 +0.006 A ATOM 16 C LIG 1 5.359 -2.002 1.005 0.00 0.00 +0.009 A ATOM 17 C LIG 1 5.839 -0.760 0.551 0.00 0.00 -0.010 A ATOM 18 C LIG 1 4.981 0.104 -0.026 0.00 0.00 +0.009 A ATOM 19 C LIG 1 3.634 -0.289 -0.150 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 7.294 -0.557 0.708 0.00 0.00 +0.042 A ATOM 21 C LIG 1 8.191 0.315 0.156 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.775 1.387 -0.846 0.00 0.00 +0.067 C ATOM 23 N LIG 1 9.434 0.197 0.485 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 9.828 -0.733 1.325 0.00 0.00 +0.156 A ATOM 25 S LIG 1 8.356 -1.517 1.695 0.00 0.00 -0.075 S ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 9 BRANCH 6 26 ATOM 26 O LIG 1 -0.759 1.718 -3.598 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 0.077 1.214 -3.667 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 1 28 ATOM 28 C LIG 1 -4.285 -0.299 -0.302 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -4.310 -3.868 1.040 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -4.579 -2.432 1.469 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -4.436 -1.392 0.605 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -4.608 -0.534 1.603 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -4.946 -2.417 2.699 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -5.131 0.844 0.118 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -5.470 1.836 -0.994 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -4.856 1.581 1.348 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -6.554 0.166 0.288 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 8