REMARK Name = LIG000012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.730 -0.815 0.288 0.00 0.00 +0.076 C ATOM 2 C LIG 1 0.835 -2.190 -0.222 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -0.186 -2.846 -0.888 0.00 0.00 +0.097 A ATOM 4 S LIG 1 0.289 -4.319 -1.562 0.00 0.00 -0.075 S ATOM 5 C LIG 1 1.841 -4.218 -0.867 0.00 0.00 -0.008 A ATOM 6 C LIG 1 2.812 -5.336 -1.071 0.00 0.00 +0.052 C ATOM 7 N LIG 1 -1.521 -2.437 -0.981 0.00 0.00 -0.275 N ATOM 8 C LIG 1 -2.153 -1.637 -0.041 0.00 0.00 +0.164 A ATOM 9 N LIG 1 -3.425 -1.500 -0.349 0.00 0.00 -0.132 NA ATOM 10 N LIG 1 -3.656 -2.179 -1.506 0.00 0.00 -0.134 NA ATOM 11 C LIG 1 -1.471 -1.176 1.207 0.00 0.00 +0.184 C ATOM 12 C LIG 1 -2.526 -2.735 -1.894 0.00 0.00 +0.135 A ATOM 13 C LIG 1 -2.371 -3.482 -3.164 0.00 0.00 +0.088 C ATOM 14 C LIG 1 2.011 -3.049 -0.138 0.00 0.00 -0.029 A ATOM 15 C LIG 1 3.259 -2.729 0.631 0.00 0.00 +0.045 C ATOM 16 N LIG 1 -0.290 -0.368 0.929 0.00 0.00 -0.271 NA ENDROOT BRANCH 1 20 ATOM 17 C LIG 1 3.955 1.948 -0.446 0.00 0.00 +0.034 A ATOM 18 C LIG 1 3.244 1.980 0.755 0.00 0.00 +0.024 A ATOM 19 C LIG 1 2.194 1.082 0.984 0.00 0.00 +0.012 A ATOM 20 C LIG 1 1.855 0.130 0.018 0.00 0.00 +0.001 A ATOM 21 C LIG 1 2.547 0.108 -1.197 0.00 0.00 +0.012 A ATOM 22 C LIG 1 3.591 1.013 -1.424 0.00 0.00 +0.024 A BRANCH 17 24 ATOM 23 C LIG 1 5.606 3.744 0.081 0.00 0.00 +0.241 C ATOM 24 N LIG 1 5.016 2.822 -0.754 0.00 0.00 -0.282 N ATOM 25 H LIG 1 5.419 2.724 -1.676 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 5.389 3.917 1.274 0.00 0.00 -0.271 OA BRANCH 23 28 ATOM 27 C LIG 1 6.677 4.955 -1.842 0.00 0.00 +0.013 C ATOM 28 C LIG 1 6.680 4.549 -0.565 0.00 0.00 +0.060 C ENDBRANCH 23 28 ENDBRANCH 17 24 ENDBRANCH 1 20 BRANCH 11 29 ATOM 29 C LIG 1 -2.403 -0.384 2.130 0.00 0.00 +0.155 C BRANCH 29 30 ATOM 30 C LIG 1 -3.042 0.821 1.473 0.00 0.00 +0.310 C ATOM 31 O LIG 1 -2.448 1.675 0.831 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.374 0.836 1.762 0.00 0.00 -0.459 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.242 1.852 1.200 0.00 0.00 +0.105 C ATOM 34 C LIG 1 -5.259 1.786 -0.331 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -6.644 1.498 1.720 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -4.870 3.248 1.711 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 11 29 TORSDOF 7