REMARK Name = BDB041374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.904 -2.412 -0.738 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -1.332 -2.555 -2.083 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.526 -2.163 -3.158 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -1.175 -2.377 -4.421 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -2.422 -2.936 -4.295 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.760 -1.631 -2.888 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.252 -1.512 -1.587 0.00 0.00 -0.038 A ATOM 8 S LIG 1 -2.825 -3.215 -2.668 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.402 -1.903 -0.541 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.734 -2.805 0.474 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -2.388 0.232 2.715 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -3.246 1.160 2.025 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -4.484 0.625 1.817 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -4.707 -0.520 1.050 0.00 0.00 +0.100 A ATOM 15 N LIG 1 -5.957 -1.032 0.868 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 -6.968 -0.368 1.450 0.00 0.00 +0.213 A ATOM 17 C LIG 1 -6.848 0.784 2.195 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -3.574 -1.200 0.302 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -2.499 -1.742 1.154 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -5.570 1.295 2.375 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -1.645 -0.680 1.714 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 -0.514 1.998 2.754 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -1.412 1.071 3.562 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 -8.184 -0.926 1.237 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -7.917 -1.690 0.695 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 2.649 -0.974 -1.232 0.00 0.00 +0.066 C BRANCH 26 27 ATOM 27 C LIG 1 2.599 0.385 -0.486 0.00 0.00 -0.034 A ATOM 28 C LIG 1 1.910 1.545 -0.950 0.00 0.00 -0.017 A ATOM 29 C LIG 1 1.054 1.577 -2.183 0.00 0.00 +0.046 C ATOM 30 C LIG 1 2.000 2.716 -0.157 0.00 0.00 +0.116 A ATOM 31 N LIG 1 1.444 3.957 -0.355 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 1.800 4.742 0.652 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 2.566 4.010 1.479 0.00 0.00 -0.247 N ATOM 34 C LIG 1 3.082 4.615 2.676 0.00 0.00 +0.175 C ATOM 35 C LIG 1 2.725 2.727 1.028 0.00 0.00 +0.089 A ATOM 36 C LIG 1 3.388 1.609 1.520 0.00 0.00 +0.030 A ATOM 37 C LIG 1 3.302 0.450 0.744 0.00 0.00 +0.007 A ENDBRANCH 26 27 BRANCH 26 38 ATOM 38 C LIG 1 3.863 -1.143 -2.236 0.00 0.00 +0.073 C ATOM 39 C LIG 1 3.922 -2.585 -2.801 0.00 0.00 +0.023 C ATOM 40 C LIG 1 5.221 -0.952 -1.505 0.00 0.00 +0.023 C BRANCH 38 41 ATOM 41 C LIG 1 3.817 -0.168 -3.406 0.00 0.00 +0.311 C ATOM 42 O LIG 1 3.386 -0.397 -4.526 0.00 0.00 -0.250 OA BRANCH 41 43 ATOM 43 O LIG 1 4.314 1.052 -3.131 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 4.196 1.563 -3.958 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 26 38 ENDBRANCH 7 26 TORSDOF 9