REMARK Name = LIG000456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.857 4.904 -2.259 0.00 0.00 +0.052 C ATOM 2 C LIG 1 1.248 3.789 -1.471 0.00 0.00 -0.008 A ATOM 3 C LIG 1 1.538 2.433 -1.528 0.00 0.00 -0.029 A ATOM 4 C LIG 1 2.546 1.843 -2.470 0.00 0.00 +0.045 C ATOM 5 C LIG 1 0.748 1.676 -0.564 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.912 0.249 -0.233 0.00 0.00 +0.076 C ATOM 7 N LIG 1 -0.072 -0.573 -0.098 0.00 0.00 -0.271 NA ATOM 8 C LIG 1 -1.458 -0.132 -0.284 0.00 0.00 +0.184 C ATOM 9 C LIG 1 -1.831 0.850 0.783 0.00 0.00 +0.164 A ATOM 10 N LIG 1 -1.241 2.100 0.860 0.00 0.00 -0.275 N ATOM 11 C LIG 1 -1.969 2.752 1.849 0.00 0.00 +0.135 A ATOM 12 C LIG 1 -1.729 4.119 2.365 0.00 0.00 +0.088 C ATOM 13 N LIG 1 -2.877 1.931 2.340 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -2.788 0.742 1.679 0.00 0.00 -0.132 NA ATOM 15 C LIG 1 -0.182 2.506 0.041 0.00 0.00 +0.097 A ATOM 16 S LIG 1 0.010 4.134 -0.351 0.00 0.00 -0.075 S ENDROOT BRANCH 6 17 ATOM 17 C LIG 1 2.293 -0.271 0.005 0.00 0.00 +0.001 A ATOM 18 C LIG 1 2.595 -1.588 -0.359 0.00 0.00 +0.010 A ATOM 19 C LIG 1 3.875 -2.105 -0.137 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.863 -1.321 0.472 0.00 0.00 -0.025 A ATOM 21 C LIG 1 4.554 -0.005 0.837 0.00 0.00 +0.008 A ATOM 22 C LIG 1 3.275 0.516 0.618 0.00 0.00 +0.010 A BRANCH 20 23 ATOM 23 C LIG 1 6.226 -1.817 0.699 0.00 0.00 +0.013 C ATOM 24 C LIG 1 6.508 -3.058 1.122 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 7.919 -3.450 1.334 0.00 0.00 +0.234 C ATOM 26 O LIG 1 8.873 -2.717 1.121 0.00 0.00 -0.271 OA ATOM 27 N LIG 1 8.074 -4.718 1.797 0.00 0.00 -0.326 N ATOM 28 H LIG 1 7.310 -5.342 2.010 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 9.019 -5.034 1.974 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 20 23 ENDBRANCH 6 17 BRANCH 8 30 ATOM 30 C LIG 1 -2.341 -1.381 -0.241 0.00 0.00 +0.155 C BRANCH 30 31 ATOM 31 C LIG 1 -3.744 -1.045 -0.675 0.00 0.00 +0.310 C ATOM 32 O LIG 1 -4.013 -0.255 -1.570 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.638 -1.783 0.035 0.00 0.00 -0.459 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.064 -1.591 -0.142 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -6.715 -2.561 0.856 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -6.506 -1.976 -1.558 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -6.481 -0.162 0.221 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 7