REMARK Name = BDB033300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.704 1.116 -1.479 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.663 0.416 -2.253 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.752 0.583 -1.683 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.673 0.885 -0.186 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.270 -0.317 0.709 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -1.681 -0.587 0.846 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -2.018 0.786 0.567 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.095 2.186 0.069 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.214 2.393 -0.963 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.243 -1.333 1.907 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -3.622 -1.487 2.020 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -4.078 -2.200 3.109 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -3.270 -2.785 4.012 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -1.958 -2.617 3.794 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -1.405 -1.928 2.786 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.538 -0.956 1.156 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.676 -1.529 -0.093 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -5.447 -0.823 -1.033 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.630 -1.305 -2.334 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.066 -2.522 -2.682 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.241 -3.001 -3.920 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -4.325 -3.257 -1.762 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -4.131 -2.765 -0.467 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.041 0.484 -0.699 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -7.399 0.550 -0.300 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -5.308 1.460 -0.841 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -8.127 -0.695 0.090 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -9.641 -0.743 -0.061 0.00 0.00 +0.182 C ATOM 29 O LIG 1 -10.183 -0.408 1.219 0.00 0.00 -0.378 OA ATOM 30 C LIG 1 -9.283 -0.928 2.202 0.00 0.00 +0.162 C ATOM 31 C LIG 1 -7.919 -1.080 1.549 0.00 0.00 +0.053 C ENDBRANCH 25 27 BRANCH 25 32 ATOM 32 C LIG 1 -7.863 1.918 0.067 0.00 0.00 +0.071 C ATOM 33 C LIG 1 -7.679 2.239 1.550 0.00 0.00 +0.028 C ATOM 34 C LIG 1 -9.252 2.314 -0.426 0.00 0.00 +0.028 C ENDBRANCH 25 32 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 35 ATOM 35 C LIG 1 2.943 1.234 -2.271 0.00 0.00 +0.116 C BRANCH 35 39 ATOM 36 C LIG 1 6.736 0.185 -0.897 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.305 -0.343 -0.679 0.00 0.00 +0.180 C ATOM 38 O LIG 1 4.440 0.749 -0.362 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 4.209 1.639 -1.469 0.00 0.00 +0.132 C ATOM 40 C LIG 1 5.433 1.735 -2.402 0.00 0.00 +0.034 C ATOM 41 C LIG 1 6.725 1.545 -1.619 0.00 0.00 +0.025 C BRANCH 36 42 ATOM 42 N LIG 1 7.412 0.393 0.414 0.00 0.00 -0.174 NA ATOM 43 H LIG 1 6.783 0.833 1.093 0.00 0.00 +0.149 HD BRANCH 42 44 ATOM 44 S LIG 1 8.110 -0.943 1.152 0.00 0.00 +0.097 S ATOM 45 O LIG 1 7.847 -0.790 2.562 0.00 0.00 -0.141 OA ATOM 46 O LIG 1 7.737 -2.132 0.425 0.00 0.00 -0.141 OA BRANCH 44 47 ATOM 47 N LIG 1 9.734 -0.601 0.871 0.00 0.00 -0.167 NA BRANCH 47 49 ATOM 48 C LIG 1 11.654 0.347 2.080 0.00 0.00 +0.022 C ATOM 49 C LIG 1 10.275 0.624 1.504 0.00 0.00 +0.107 C ENDBRANCH 47 49 BRANCH 47 50 ATOM 50 C LIG 1 10.279 -0.900 -0.471 0.00 0.00 +0.107 C ATOM 51 C LIG 1 10.971 -2.253 -0.451 0.00 0.00 +0.022 C ENDBRANCH 47 50 ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 36 42 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 13