REMARK Name = BDB033021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.540 -1.091 -1.174 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.532 -0.082 -1.266 0.00 0.00 -0.375 OA BRANCH 2 3 ATOM 3 C LIG 1 -0.389 -0.086 -0.174 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 -1.247 -1.357 -0.083 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 -1.983 -1.639 -1.277 0.00 0.00 -0.375 OA BRANCH 5 6 ATOM 6 C LIG 1 -3.105 -0.787 -1.508 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 C LIG 1 -4.319 -1.196 -0.668 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 O LIG 1 -5.443 -0.357 -0.930 0.00 0.00 -0.376 OA BRANCH 8 9 ATOM 9 C LIG 1 -6.280 -0.826 -1.996 0.00 0.00 +0.178 C BRANCH 9 10 ATOM 10 C LIG 1 -7.293 -1.859 -1.486 0.00 0.00 +0.132 C BRANCH 10 11 ATOM 11 N LIG 1 -8.195 -1.288 -0.504 0.00 0.00 -0.313 N ATOM 12 H LIG 1 -7.837 -1.144 0.432 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -9.360 -0.656 -0.875 0.00 0.00 +0.216 C ATOM 14 O LIG 1 -9.738 -0.580 -2.041 0.00 0.00 -0.276 OA BRANCH 13 15 ATOM 15 C LIG 1 -10.089 0.004 0.277 0.00 0.00 +0.130 C BRANCH 15 16 ATOM 16 C LIG 1 -11.597 0.051 0.015 0.00 0.00 +0.183 C ATOM 17 C LIG 1 -12.230 -1.292 0.214 0.00 0.00 +0.163 A ATOM 18 N LIG 1 -13.563 -1.514 -0.089 0.00 0.00 -0.275 N ATOM 19 C LIG 1 -13.717 -2.886 0.072 0.00 0.00 +0.135 A ATOM 20 N LIG 1 -12.584 -3.409 0.497 0.00 0.00 -0.134 NA ATOM 21 C LIG 1 -14.969 -3.659 -0.100 0.00 0.00 +0.088 C ATOM 22 C LIG 1 -14.441 -0.501 -0.488 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -15.732 -0.859 -1.512 0.00 0.00 -0.075 S ATOM 24 C LIG 1 -16.123 0.790 -1.702 0.00 0.00 -0.008 A ATOM 25 C LIG 1 -15.292 1.616 -0.957 0.00 0.00 -0.029 A ATOM 26 C LIG 1 -15.377 3.114 -0.982 0.00 0.00 +0.045 C ATOM 27 C LIG 1 -17.240 1.171 -2.620 0.00 0.00 +0.052 C ATOM 28 C LIG 1 -14.339 0.843 -0.168 0.00 0.00 +0.035 A ATOM 29 C LIG 1 -13.415 1.374 0.851 0.00 0.00 +0.076 C ATOM 30 N LIG 1 -11.656 -2.413 0.591 0.00 0.00 -0.132 NA ATOM 31 N LIG 1 -12.179 1.018 0.955 0.00 0.00 -0.271 NA BRANCH 29 32 ATOM 32 C LIG 1 -13.942 2.350 1.851 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -15.247 2.250 2.352 0.00 0.00 +0.011 A ATOM 34 C LIG 1 -15.706 3.173 3.295 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -14.861 4.188 3.744 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -15.433 5.325 4.900 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -13.556 4.285 3.264 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -13.094 3.362 2.323 0.00 0.00 +0.011 A ENDBRANCH 29 32 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 39 ATOM 39 C LIG 1 2.775 -0.633 -1.949 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 O LIG 1 3.450 0.369 -1.177 0.00 0.00 -0.375 OA BRANCH 40 41 ATOM 41 C LIG 1 4.550 0.972 -1.862 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 C LIG 1 5.839 0.148 -1.767 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 O LIG 1 6.415 0.219 -0.459 0.00 0.00 -0.375 OA BRANCH 43 44 ATOM 44 C LIG 1 5.946 -0.804 0.420 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 C LIG 1 6.579 -0.631 1.805 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 O LIG 1 8.010 -0.637 1.815 0.00 0.00 -0.376 OA BRANCH 46 47 ATOM 47 C LIG 1 8.598 -1.872 1.391 0.00 0.00 +0.178 C BRANCH 47 48 ATOM 48 C LIG 1 10.111 -1.807 1.651 0.00 0.00 +0.129 C BRANCH 48 49 ATOM 49 N LIG 1 10.683 -0.677 0.906 0.00 0.00 -0.342 N ATOM 50 H LIG 1 10.027 0.108 0.936 0.00 0.00 +0.146 HD BRANCH 49 55 ATOM 51 C LIG 1 14.280 -0.698 1.984 0.00 0.00 +0.047 A ATOM 52 C LIG 1 14.624 0.633 1.667 0.00 0.00 +0.058 A ATOM 53 C LIG 1 13.651 1.509 1.171 0.00 0.00 +0.017 A ATOM 54 C LIG 1 12.354 1.052 0.930 0.00 0.00 +0.024 A ATOM 55 C LIG 1 11.985 -0.266 1.224 0.00 0.00 +0.029 A ATOM 56 C LIG 1 12.973 -1.137 1.713 0.00 0.00 +0.047 A BRANCH 51 59 ATOM 57 C LIG 1 16.355 -3.341 3.711 0.00 0.00 +0.109 C ATOM 58 C LIG 1 15.140 -2.866 2.951 0.00 0.00 +0.214 C ATOM 59 N LIG 1 15.248 -1.534 2.602 0.00 0.00 -0.285 N ATOM 60 H LIG 1 16.100 -1.054 2.893 0.00 0.00 +0.155 HD ATOM 61 O LIG 1 14.215 -3.629 2.698 0.00 0.00 -0.276 OA ENDBRANCH 51 59 BRANCH 52 62 ATOM 62 C LIG 1 16.004 1.138 1.918 0.00 0.00 +0.251 C ATOM 63 N LIG 1 16.657 1.971 1.042 0.00 0.00 -0.261 N ATOM 64 H LIG 1 17.524 2.366 1.379 0.00 0.00 +0.157 HD ATOM 65 O LIG 1 16.571 0.811 2.964 0.00 0.00 -0.270 OA BRANCH 63 66 ATOM 66 C LIG 1 16.458 2.008 -0.309 0.00 0.00 +0.167 A ATOM 67 S LIG 1 17.523 3.037 -1.153 0.00 0.00 -0.028 S ATOM 68 C LIG 1 16.753 2.589 -2.611 0.00 0.00 +0.187 A ATOM 69 C LIG 1 15.740 1.678 -2.375 0.00 0.00 +0.078 A ATOM 70 C LIG 1 14.818 1.030 -3.348 0.00 0.00 +0.068 C ATOM 71 N LIG 1 15.591 1.349 -1.031 0.00 0.00 -0.227 NA BRANCH 68 72 ATOM 72 N LIG 1 17.187 3.141 -3.861 0.00 0.00 +0.065 N ATOM 73 O LIG 1 16.637 2.714 -4.883 0.00 0.00 -0.126 OA ATOM 74 O LIG 1 18.076 4.002 -3.838 0.00 0.00 -0.126 OA ENDBRANCH 68 72 ENDBRANCH 63 66 ENDBRANCH 52 62 ENDBRANCH 49 55 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 29