REMARK Name = LIG001828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.392 0.243 -0.598 0.00 0.00 +0.076 C ATOM 2 C LIG 1 0.211 -1.021 0.137 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -0.752 -1.966 -0.181 0.00 0.00 +0.097 A ATOM 4 S LIG 1 -0.583 -3.412 0.668 0.00 0.00 -0.075 S ATOM 5 C LIG 1 0.694 -2.791 1.610 0.00 0.00 -0.008 A ATOM 6 C LIG 1 1.302 -3.644 2.678 0.00 0.00 +0.052 C ATOM 7 N LIG 1 -1.824 -1.789 -1.063 0.00 0.00 -0.275 N ATOM 8 C LIG 1 -2.388 -0.556 -1.346 0.00 0.00 +0.164 A ATOM 9 N LIG 1 -3.373 -0.693 -2.205 0.00 0.00 -0.132 NA ATOM 10 N LIG 1 -3.507 -2.022 -2.479 0.00 0.00 -0.134 NA ATOM 11 C LIG 1 -1.970 0.685 -0.621 0.00 0.00 +0.184 C ATOM 12 C LIG 1 -2.595 -2.684 -1.795 0.00 0.00 +0.135 A ATOM 13 C LIG 1 -2.393 -4.148 -1.895 0.00 0.00 +0.088 C ATOM 14 C LIG 1 1.014 -1.485 1.261 0.00 0.00 -0.029 A ATOM 15 C LIG 1 2.059 -0.673 1.967 0.00 0.00 +0.045 C ATOM 16 N LIG 1 -0.578 1.015 -0.948 0.00 0.00 -0.271 NA ENDROOT BRANCH 1 20 ATOM 17 C LIG 1 4.348 1.425 -1.779 0.00 0.00 +0.048 A ATOM 18 C LIG 1 3.992 0.076 -1.812 0.00 0.00 +0.025 A ATOM 19 C LIG 1 2.708 -0.322 -1.425 0.00 0.00 +0.012 A ATOM 20 C LIG 1 1.776 0.635 -1.000 0.00 0.00 +0.001 A ATOM 21 C LIG 1 2.129 1.990 -0.997 0.00 0.00 +0.012 A ATOM 22 C LIG 1 3.414 2.381 -1.379 0.00 0.00 +0.025 A BRANCH 17 23 ATOM 23 N LIG 1 5.665 1.796 -2.164 0.00 0.00 -0.221 N ATOM 24 H LIG 1 6.165 1.185 -2.810 0.00 0.00 +0.173 HD BRANCH 23 25 ATOM 25 S LIG 1 6.689 2.557 -1.065 0.00 0.00 +0.043 S ATOM 26 O LIG 1 7.963 2.668 -1.742 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 6.029 3.715 -0.505 0.00 0.00 -0.155 OA BRANCH 25 29 ATOM 28 C LIG 1 7.845 1.751 1.279 0.00 0.00 +0.030 C ATOM 29 C LIG 1 6.858 1.313 0.215 0.00 0.00 +0.185 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 11 30 ATOM 30 C LIG 1 -2.824 1.898 -1.006 0.00 0.00 +0.155 C BRANCH 30 31 ATOM 31 C LIG 1 -4.275 1.795 -0.603 0.00 0.00 +0.310 C ATOM 32 O LIG 1 -5.158 2.459 -1.131 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -4.449 0.957 0.453 0.00 0.00 -0.459 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.776 0.662 0.959 0.00 0.00 +0.105 C ATOM 35 C LIG 1 -6.648 0.003 -0.116 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -6.436 1.911 1.552 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -5.540 -0.353 2.087 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 11 30 TORSDOF 8