REMARK Name = BDB033019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.449 -0.438 -0.609 0.00 0.00 +0.178 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.917 -0.330 -0.200 0.00 0.00 -0.377 OA BRANCH 2 3 ATOM 3 C LIG 1 1.353 1.034 -0.101 0.00 0.00 +0.178 C BRANCH 3 4 ATOM 4 C LIG 1 1.755 1.621 -1.465 0.00 0.00 +0.129 C BRANCH 4 5 ATOM 5 N LIG 1 2.788 0.810 -2.121 0.00 0.00 -0.342 N ATOM 6 H LIG 1 2.434 -0.136 -2.272 0.00 0.00 +0.146 HD BRANCH 5 11 ATOM 7 C LIG 1 6.054 1.846 -0.564 0.00 0.00 +0.047 A ATOM 8 C LIG 1 6.838 0.732 -0.903 0.00 0.00 +0.058 A ATOM 9 C LIG 1 6.264 -0.324 -1.631 0.00 0.00 +0.017 A ATOM 10 C LIG 1 4.917 -0.287 -1.997 0.00 0.00 +0.024 A ATOM 11 C LIG 1 4.106 0.799 -1.659 0.00 0.00 +0.029 A ATOM 12 C LIG 1 4.710 1.875 -0.997 0.00 0.00 +0.047 A BRANCH 7 15 ATOM 13 C LIG 1 7.930 2.064 1.939 0.00 0.00 +0.109 C ATOM 14 C LIG 1 7.339 3.207 1.165 0.00 0.00 +0.214 C ATOM 15 N LIG 1 6.462 2.997 0.143 0.00 0.00 -0.285 N ATOM 16 H LIG 1 5.981 3.860 -0.089 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 7.553 4.371 1.519 0.00 0.00 -0.276 OA ENDBRANCH 7 15 BRANCH 8 18 ATOM 18 C LIG 1 8.311 0.676 -0.714 0.00 0.00 +0.251 C ATOM 19 N LIG 1 8.756 -0.511 -0.171 0.00 0.00 -0.261 N ATOM 20 H LIG 1 8.107 -1.237 0.093 0.00 0.00 +0.157 HD ATOM 21 O LIG 1 8.982 1.646 -1.035 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 10.077 -0.746 0.087 0.00 0.00 +0.167 A ATOM 23 S LIG 1 10.387 -2.271 0.782 0.00 0.00 -0.028 S ATOM 24 C LIG 1 12.050 -1.887 0.817 0.00 0.00 +0.187 A ATOM 25 C LIG 1 12.275 -0.623 0.304 0.00 0.00 +0.078 A ATOM 26 C LIG 1 13.562 0.106 0.149 0.00 0.00 +0.068 C ATOM 27 N LIG 1 11.116 0.020 -0.116 0.00 0.00 -0.227 NA BRANCH 24 28 ATOM 28 N LIG 1 13.000 -2.826 1.337 0.00 0.00 +0.065 N ATOM 29 O LIG 1 12.594 -3.955 1.641 0.00 0.00 -0.126 OA ATOM 30 O LIG 1 14.170 -2.439 1.445 0.00 0.00 -0.126 OA ENDBRANCH 24 28 ENDBRANCH 19 22 ENDBRANCH 8 18 ENDBRANCH 5 11 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -0.831 -1.919 -0.698 0.00 0.00 +0.132 C BRANCH 31 32 ATOM 32 N LIG 1 -2.253 -2.110 -0.918 0.00 0.00 -0.313 N ATOM 33 H LIG 1 -2.831 -2.195 -0.098 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -2.808 -1.788 -2.138 0.00 0.00 +0.216 C ATOM 35 O LIG 1 -2.115 -1.602 -3.138 0.00 0.00 -0.276 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.322 -1.758 -2.220 0.00 0.00 +0.130 C BRANCH 36 37 ATOM 37 C LIG 1 -5.066 -1.162 -1.017 0.00 0.00 +0.183 C ATOM 38 C LIG 1 -4.617 0.225 -0.672 0.00 0.00 +0.163 A ATOM 39 N LIG 1 -5.113 0.902 0.433 0.00 0.00 -0.275 N ATOM 40 C LIG 1 -4.333 2.050 0.500 0.00 0.00 +0.135 A ATOM 41 N LIG 1 -3.448 2.040 -0.477 0.00 0.00 -0.134 NA ATOM 42 C LIG 1 -4.499 3.175 1.451 0.00 0.00 +0.088 C ATOM 43 C LIG 1 -6.124 0.400 1.261 0.00 0.00 +0.097 A ATOM 44 S LIG 1 -6.162 0.822 2.894 0.00 0.00 -0.075 S ATOM 45 C LIG 1 -7.409 -0.291 3.223 0.00 0.00 -0.008 A ATOM 46 C LIG 1 -7.816 -0.972 2.084 0.00 0.00 -0.029 A ATOM 47 C LIG 1 -8.859 -2.052 2.096 0.00 0.00 +0.045 C ATOM 48 C LIG 1 -7.908 -0.443 4.625 0.00 0.00 +0.052 C ATOM 49 C LIG 1 -7.112 -0.500 0.898 0.00 0.00 +0.035 A ATOM 50 C LIG 1 -7.402 -0.876 -0.494 0.00 0.00 +0.076 C ATOM 51 N LIG 1 -3.635 0.910 -1.214 0.00 0.00 -0.132 NA ATOM 52 N LIG 1 -6.491 -1.173 -1.354 0.00 0.00 -0.271 NA BRANCH 50 53 ATOM 53 C LIG 1 -8.825 -0.878 -0.952 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -9.226 -1.810 -1.920 0.00 0.00 +0.011 A ATOM 55 C LIG 1 -10.548 -1.826 -2.375 0.00 0.00 +0.020 A ATOM 56 C LIG 1 -11.464 -0.904 -1.873 0.00 0.00 +0.041 A ATOM 57 CL LIG 1 -13.091 -0.925 -2.430 0.00 0.00 -0.084 Cl ATOM 58 C LIG 1 -11.070 0.040 -0.924 0.00 0.00 +0.020 A ATOM 59 C LIG 1 -9.749 0.059 -0.467 0.00 0.00 +0.011 A ENDBRANCH 50 53 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 14