REMARK Name = LIG000579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.845 2.877 3.241 0.00 0.00 +0.052 C ATOM 2 C LIG 1 -3.272 1.902 2.263 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -3.152 2.025 0.887 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -3.568 3.256 0.135 0.00 0.00 +0.045 C ATOM 5 C LIG 1 -2.578 0.823 0.287 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -2.462 0.552 -1.149 0.00 0.00 +0.076 C ATOM 7 N LIG 1 -1.431 0.027 -1.702 0.00 0.00 -0.271 NA ATOM 8 C LIG 1 -0.220 -0.407 -1.016 0.00 0.00 +0.183 C ATOM 9 C LIG 1 -0.491 -1.393 0.072 0.00 0.00 +0.163 A ATOM 10 N LIG 1 -1.377 -1.195 1.120 0.00 0.00 -0.275 N ATOM 11 C LIG 1 -1.165 -2.304 1.938 0.00 0.00 +0.135 A ATOM 12 C LIG 1 -1.942 -2.671 3.146 0.00 0.00 +0.088 C ATOM 13 N LIG 1 -0.186 -3.036 1.447 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 0.234 -2.470 0.286 0.00 0.00 -0.132 NA ATOM 15 C LIG 1 -2.170 -0.052 1.278 0.00 0.00 +0.097 A ATOM 16 S LIG 1 -2.632 0.431 2.829 0.00 0.00 -0.075 S ENDROOT BRANCH 6 17 ATOM 17 C LIG 1 -3.627 0.872 -2.028 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -4.941 0.621 -1.608 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -6.012 0.924 -2.454 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.770 1.466 -3.717 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -7.092 1.844 -4.751 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -4.465 1.700 -4.149 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -3.391 1.396 -3.308 0.00 0.00 +0.011 A ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 0.644 0.764 -0.545 0.00 0.00 +0.130 C BRANCH 24 25 ATOM 25 C LIG 1 2.140 0.492 -0.649 0.00 0.00 +0.220 C ATOM 26 N LIG 1 2.577 -0.650 -0.005 0.00 0.00 -0.285 N ATOM 27 H LIG 1 1.879 -1.277 0.389 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 2.861 1.302 -1.230 0.00 0.00 -0.275 OA BRANCH 26 29 ATOM 29 C LIG 1 3.902 -1.126 0.105 0.00 0.00 +0.035 A ATOM 30 C LIG 1 5.023 -0.454 -0.386 0.00 0.00 +0.050 A ATOM 31 C LIG 1 6.294 -1.014 -0.230 0.00 0.00 +0.061 A ATOM 32 C LIG 1 6.463 -2.224 0.411 0.00 0.00 +0.083 A ATOM 33 C LIG 1 7.823 -2.761 0.547 0.00 0.00 +0.350 A ATOM 34 O LIG 1 8.855 -2.057 0.032 0.00 0.00 -0.373 OA ATOM 35 C LIG 1 8.680 -0.870 -0.602 0.00 0.00 +0.421 A ATOM 36 O LIG 1 9.631 -0.246 -1.067 0.00 0.00 -0.223 OA ATOM 37 O LIG 1 7.998 -3.830 1.122 0.00 0.00 -0.244 OA ATOM 38 C LIG 1 5.353 -2.905 0.914 0.00 0.00 +0.019 A ATOM 39 N LIG 1 7.415 -0.368 -0.720 0.00 0.00 -0.291 N ATOM 40 H LIG 1 7.338 0.519 -1.203 0.00 0.00 +0.172 HD ATOM 41 C LIG 1 4.077 -2.356 0.756 0.00 0.00 +0.024 A ENDBRANCH 26 29 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 4