REMARK Name = BDB044134 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.370 -0.761 -0.201 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.755 -0.583 0.448 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.464 -0.108 0.516 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.303 0.862 0.768 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.031 -1.690 -0.015 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.822 0.367 1.027 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -5.728 0.223 -0.528 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -5.136 -0.142 0.642 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -5.367 -1.087 0.916 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -5.380 1.150 -1.242 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -6.754 -0.624 -0.770 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -6.766 -0.635 -3.235 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -7.585 -0.462 -1.950 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -8.333 0.876 -1.920 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -8.611 -1.603 -1.868 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -3.665 0.434 2.554 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.449 1.569 3.171 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -3.887 2.851 3.257 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -4.613 3.904 3.817 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.905 3.687 4.290 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.475 2.418 4.202 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.751 1.363 3.644 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.859 -0.769 0.721 0.00 0.00 +0.234 C ATOM 24 N LIG 1 1.773 -1.763 0.443 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.716 -2.215 -0.464 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 1.044 0.077 1.596 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.098 -1.802 1.066 0.00 0.00 +0.103 C BRANCH 27 28 ATOM 28 C LIG 1 3.496 -3.265 1.361 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 3.725 -4.215 0.163 0.00 0.00 -0.009 C ATOM 30 C LIG 1 3.344 -5.653 0.558 0.00 0.00 +0.003 C ATOM 31 C LIG 1 3.450 -6.626 -0.617 0.00 0.00 +0.000 C ATOM 32 C LIG 1 4.567 -6.279 -1.599 0.00 0.00 +0.000 C ATOM 33 C LIG 1 5.685 -5.498 -0.926 0.00 0.00 +0.000 C ATOM 34 C LIG 1 5.182 -4.171 -0.350 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 4.120 -0.998 0.225 0.00 0.00 +0.156 C BRANCH 35 36 ATOM 36 O LIG 1 3.927 -1.325 -1.164 0.00 0.00 -0.388 OA ATOM 37 H LIG 1 4.638 -0.869 -1.667 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.921 0.508 0.409 0.00 0.00 +0.199 C BRANCH 38 39 ATOM 39 S LIG 1 5.370 1.385 -0.141 0.00 0.00 -0.026 S ATOM 40 O LIG 1 6.380 1.266 0.894 0.00 0.00 -0.174 OA ATOM 41 O LIG 1 5.646 0.913 -1.488 0.00 0.00 -0.174 OA BRANCH 39 42 ATOM 42 C LIG 1 4.838 3.108 -0.251 0.00 0.00 +0.131 C ATOM 43 C LIG 1 4.478 3.703 1.120 0.00 0.00 +0.026 C ATOM 44 C LIG 1 5.605 4.552 1.699 0.00 0.00 +0.002 C ATOM 45 C LIG 1 5.965 5.723 0.784 0.00 0.00 +0.000 C ATOM 46 C LIG 1 5.766 5.420 -0.702 0.00 0.00 +0.002 C ATOM 47 C LIG 1 5.902 3.932 -0.997 0.00 0.00 +0.026 C ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 48 ATOM 48 C LIG 1 0.015 -0.055 -1.517 0.00 0.00 +0.088 C BRANCH 48 49 ATOM 49 C LIG 1 -1.099 0.718 -2.127 0.00 0.00 +0.061 A ATOM 50 N LIG 1 -1.215 2.069 -1.881 0.00 0.00 -0.241 NA ATOM 51 C LIG 1 -2.352 2.425 -2.435 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -2.973 1.364 -3.030 0.00 0.00 -0.351 N ATOM 53 H LIG 1 -3.902 1.376 -3.433 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -2.170 0.269 -2.869 0.00 0.00 +0.107 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18