REMARK Name = BDB033170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.472 0.445 2.219 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -3.772 -0.028 2.377 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -4.565 0.673 3.266 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -4.177 1.784 3.918 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -2.927 2.184 3.654 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.052 1.564 2.850 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.467 -1.063 -0.993 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.595 -1.847 0.240 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.648 -1.421 1.371 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.238 -1.129 0.843 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.891 -1.455 1.853 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.541 -0.245 1.404 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -0.262 0.327 1.039 0.00 0.00 +0.115 C ATOM 14 C LIG 1 0.037 -1.682 -0.573 0.00 0.00 +0.025 C ATOM 15 C LIG 1 1.083 -1.064 -1.508 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.021 0.304 -0.881 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.307 -0.424 -0.952 0.00 0.00 +0.102 C ATOM 18 C LIG 1 6.277 -0.982 0.041 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.188 -0.068 0.242 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.568 0.411 -0.963 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.130 -0.205 -2.249 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.651 -0.071 -2.296 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 7.901 0.818 -0.385 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.224 1.420 0.098 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.316 0.674 0.516 0.00 0.00 +0.029 S ATOM 26 O LIG 1 9.370 -0.663 1.066 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.370 1.851 1.358 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 11.955 0.762 -0.199 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.552 0.836 -0.768 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -4.324 -1.141 1.799 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.236 -1.290 0.432 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.620 -0.335 -0.522 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.502 -0.608 -1.892 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -4.053 -1.858 -2.297 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -3.950 -2.130 -3.605 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -3.727 -2.840 -1.368 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.825 -2.558 -0.004 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -5.197 0.968 -0.158 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.590 1.097 -0.060 0.00 0.00 -0.294 N ATOM 40 O LIG 1 -4.421 1.907 -0.003 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -7.531 -0.049 -0.139 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -8.039 -0.461 1.245 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -8.692 0.211 -1.100 0.00 0.00 +0.028 C ENDBRANCH 39 41 BRANCH 39 44 ATOM 44 C LIG 1 -7.090 2.396 0.423 0.00 0.00 +0.123 C BRANCH 44 45 ATOM 45 C LIG 1 -6.866 3.581 -0.524 0.00 0.00 +0.137 C BRANCH 45 46 ATOM 46 C LIG 1 -7.706 3.486 -1.722 0.00 0.00 +0.064 C ATOM 47 N LIG 1 -8.388 3.425 -2.660 0.00 0.00 -0.197 NA ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 13