REMARK Name = LIG001218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.764 -1.361 -0.289 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -0.277 -0.925 -1.635 0.00 0.00 +0.163 A ATOM 3 N LIG 1 -0.805 0.181 -2.278 0.00 0.00 -0.275 N ATOM 4 C LIG 1 0.025 0.349 -3.380 0.00 0.00 +0.135 A ATOM 5 N LIG 1 0.925 -0.615 -3.404 0.00 0.00 -0.134 NA ATOM 6 C LIG 1 -0.109 1.380 -4.436 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -1.902 0.902 -1.795 0.00 0.00 +0.097 A ATOM 8 S LIG 1 -2.056 2.545 -2.141 0.00 0.00 -0.075 S ATOM 9 C LIG 1 -3.382 2.712 -1.083 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -3.731 1.508 -0.486 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -4.824 1.377 0.533 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -3.998 4.061 -0.886 0.00 0.00 +0.052 C ATOM 13 C LIG 1 -2.907 0.410 -0.976 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -3.105 -1.022 -0.693 0.00 0.00 +0.076 C ATOM 15 N LIG 1 0.728 -1.419 -2.324 0.00 0.00 -0.132 NA ATOM 16 N LIG 1 -2.147 -1.833 -0.395 0.00 0.00 -0.271 NA ENDROOT BRANCH 14 17 ATOM 17 C LIG 1 -4.485 -1.586 -0.803 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -4.861 -2.633 0.051 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -6.140 -3.189 -0.039 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -7.038 -2.707 -0.990 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -8.614 -3.389 -1.099 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -6.668 -1.680 -1.856 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -5.389 -1.122 -1.769 0.00 0.00 +0.011 A ENDBRANCH 14 17 BRANCH 1 24 ATOM 24 C LIG 1 0.074 -2.514 0.270 0.00 0.00 +0.130 C BRANCH 24 27 ATOM 25 N LIG 1 2.415 -1.960 -0.066 0.00 0.00 -0.284 N ATOM 26 H LIG 1 2.185 -2.176 -1.040 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.377 -1.990 0.842 0.00 0.00 +0.220 C ATOM 28 O LIG 1 1.427 -1.622 2.013 0.00 0.00 -0.275 OA BRANCH 25 35 ATOM 29 C LIG 1 5.554 -0.699 1.532 0.00 0.00 +0.155 A ATOM 30 C LIG 1 6.442 -0.743 0.457 0.00 0.00 +0.085 A ATOM 31 CL LIG 1 8.095 -0.288 0.630 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 5.989 -1.181 -0.783 0.00 0.00 +0.045 A ATOM 33 C LIG 1 4.655 -1.578 -0.933 0.00 0.00 +0.064 A ATOM 34 CL LIG 1 4.164 -2.146 -2.492 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 3.752 -1.547 0.151 0.00 0.00 +0.055 A ATOM 36 C LIG 1 4.224 -1.115 1.394 0.00 0.00 +0.072 A BRANCH 29 37 ATOM 37 O LIG 1 5.979 -0.296 2.801 0.00 0.00 -0.393 OA BRANCH 37 38 ATOM 38 C LIG 1 5.926 1.079 2.961 0.00 0.00 +0.516 C ATOM 39 O LIG 1 5.547 1.896 2.133 0.00 0.00 -0.202 OA BRANCH 38 40 ATOM 40 O LIG 1 6.362 1.369 4.215 0.00 0.00 -0.434 OA BRANCH 40 42 ATOM 41 C LIG 1 5.024 3.193 5.078 0.00 0.00 +0.048 C ATOM 42 C LIG 1 6.382 2.760 4.558 0.00 0.00 +0.232 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 25 35 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 8