REMARK Name = BDB050943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.677 -1.564 0.175 0.00 0.00 -0.299 N ATOM 2 C LIG 1 2.940 -1.010 -0.119 0.00 0.00 +0.059 A ATOM 3 C LIG 1 3.706 -0.777 1.022 0.00 0.00 +0.041 A ATOM 4 C LIG 1 4.981 -0.235 0.948 0.00 0.00 +0.025 A ATOM 5 C LIG 1 5.513 0.073 -0.311 0.00 0.00 -0.024 A ATOM 6 C LIG 1 4.733 -0.151 -1.461 0.00 0.00 +0.010 A ATOM 7 S LIG 1 2.827 -1.250 2.482 0.00 0.00 -0.027 S ATOM 8 C LIG 1 3.446 -0.699 -1.373 0.00 0.00 +0.027 A ATOM 9 C LIG 1 1.425 -1.766 1.528 0.00 0.00 +0.292 A ATOM 10 O LIG 1 0.421 -2.241 2.036 0.00 0.00 -0.259 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 6.844 0.676 -0.470 0.00 0.00 +0.008 C ATOM 12 C LIG 1 7.913 0.335 0.268 0.00 0.00 +0.009 C BRANCH 12 13 ATOM 13 C LIG 1 9.242 0.941 0.103 0.00 0.00 -0.018 A ATOM 14 C LIG 1 10.019 1.192 1.243 0.00 0.00 +0.053 A ATOM 15 C LIG 1 11.293 1.743 1.109 0.00 0.00 +0.121 A ATOM 16 C LIG 1 11.819 2.040 -0.142 0.00 0.00 +0.090 A ATOM 17 C LIG 1 11.054 1.775 -1.271 0.00 0.00 +0.121 A ATOM 18 C LIG 1 9.779 1.226 -1.160 0.00 0.00 +0.053 A BRANCH 15 19 ATOM 19 O LIG 1 12.070 2.009 2.200 0.00 0.00 -0.507 OA ATOM 20 H LIG 1 11.578 1.764 3.001 0.00 0.00 +0.292 HD ENDBRANCH 15 19 BRANCH 17 21 ATOM 21 O LIG 1 11.525 2.038 -2.525 0.00 0.00 -0.507 OA ATOM 22 H LIG 1 12.420 2.408 -2.446 0.00 0.00 +0.292 HD ENDBRANCH 17 21 ENDBRANCH 12 13 ENDBRANCH 5 11 BRANCH 1 23 ATOM 23 C LIG 1 0.660 -1.831 -0.829 0.00 0.00 +0.167 C BRANCH 23 24 ATOM 24 C LIG 1 -0.104 -0.572 -1.260 0.00 0.00 +0.250 C BRANCH 24 25 ATOM 25 O LIG 1 -0.819 0.023 -0.177 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 -4.680 -1.115 0.942 0.00 0.00 -0.044 A ATOM 27 C LIG 1 -4.067 -1.781 -0.127 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -2.774 -1.437 -0.537 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -2.077 -0.421 0.114 0.00 0.00 +0.121 A ATOM 30 C LIG 1 -2.686 0.239 1.184 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -3.975 -0.102 1.598 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 -6.081 -1.478 1.371 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 -7.182 -0.961 0.432 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -7.303 0.562 0.601 0.00 0.00 +0.337 C ATOM 35 O LIG 1 -8.043 1.128 1.397 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.480 1.197 -0.283 0.00 0.00 -0.463 OA BRANCH 36 38 ATOM 37 C LIG 1 -7.559 3.214 -1.073 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -6.460 2.630 -0.206 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 O LIG 1 -8.379 -1.673 0.777 0.00 0.00 -0.365 OA BRANCH 39 40 ATOM 40 C LIG 1 -9.443 -1.450 -0.146 0.00 0.00 +0.157 C ATOM 41 C LIG 1 -10.637 -2.272 0.298 0.00 0.00 +0.034 C ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 15