REMARK Name = BDB033020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.280 -1.678 0.797 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.058 -0.795 -0.188 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 1.353 -1.395 -1.449 0.00 0.00 -0.375 OA BRANCH 3 4 ATOM 4 C LIG 1 2.008 -2.666 -1.426 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 C LIG 1 3.355 -2.692 -0.697 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 O LIG 1 4.302 -1.861 -1.377 0.00 0.00 -0.376 OA BRANCH 6 7 ATOM 7 C LIG 1 5.575 -1.822 -0.727 0.00 0.00 +0.178 C BRANCH 7 8 ATOM 8 C LIG 1 6.477 -2.984 -1.171 0.00 0.00 +0.129 C BRANCH 8 9 ATOM 9 N LIG 1 7.648 -3.141 -0.305 0.00 0.00 -0.342 N ATOM 10 H LIG 1 7.396 -3.449 0.633 0.00 0.00 +0.146 HD BRANCH 9 15 ATOM 11 C LIG 1 10.510 -1.145 0.966 0.00 0.00 +0.047 A ATOM 12 C LIG 1 10.871 -0.416 -0.188 0.00 0.00 +0.058 A ATOM 13 C LIG 1 10.114 -0.555 -1.362 0.00 0.00 +0.017 A ATOM 14 C LIG 1 9.032 -1.439 -1.409 0.00 0.00 +0.024 A ATOM 15 C LIG 1 8.667 -2.187 -0.290 0.00 0.00 +0.029 A ATOM 16 C LIG 1 9.438 -2.045 0.878 0.00 0.00 +0.047 A BRANCH 11 19 ATOM 17 C LIG 1 11.970 -0.982 4.453 0.00 0.00 +0.109 C ATOM 18 C LIG 1 11.000 -1.494 3.417 0.00 0.00 +0.214 C ATOM 19 N LIG 1 11.234 -0.948 2.170 0.00 0.00 -0.285 N ATOM 20 H LIG 1 11.941 -0.209 2.126 0.00 0.00 +0.155 HD ATOM 21 O LIG 1 10.112 -2.284 3.721 0.00 0.00 -0.276 OA ENDBRANCH 11 19 BRANCH 12 22 ATOM 22 C LIG 1 12.054 0.505 -0.171 0.00 0.00 +0.251 C ATOM 23 N LIG 1 12.744 0.597 -1.359 0.00 0.00 -0.261 N ATOM 24 H LIG 1 12.522 -0.021 -2.127 0.00 0.00 +0.157 HD ATOM 25 O LIG 1 12.350 1.048 0.889 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 13.839 1.382 -1.617 0.00 0.00 +0.167 A ATOM 27 S LIG 1 14.450 2.527 -0.519 0.00 0.00 -0.028 S ATOM 28 C LIG 1 15.659 2.941 -1.641 0.00 0.00 +0.187 A ATOM 29 C LIG 1 15.532 2.194 -2.797 0.00 0.00 +0.078 A ATOM 30 C LIG 1 16.368 2.235 -4.028 0.00 0.00 +0.068 C ATOM 31 N LIG 1 14.465 1.299 -2.768 0.00 0.00 -0.227 NA BRANCH 28 32 ATOM 32 N LIG 1 16.633 3.945 -1.327 0.00 0.00 +0.065 N ATOM 33 O LIG 1 16.493 4.587 -0.279 0.00 0.00 -0.126 OA ATOM 34 O LIG 1 17.554 4.101 -2.139 0.00 0.00 -0.126 OA ENDBRANCH 28 32 ENDBRANCH 23 26 ENDBRANCH 12 22 ENDBRANCH 9 15 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 35 ATOM 35 O LIG 1 -0.891 -2.278 0.245 0.00 0.00 -0.375 OA BRANCH 35 36 ATOM 36 C LIG 1 -1.960 -1.382 -0.069 0.00 0.00 +0.188 C BRANCH 36 37 ATOM 37 C LIG 1 -2.546 -0.655 1.149 0.00 0.00 +0.188 C BRANCH 37 38 ATOM 38 O LIG 1 -2.718 -1.479 2.306 0.00 0.00 -0.376 OA BRANCH 38 39 ATOM 39 C LIG 1 -3.611 -2.584 2.162 0.00 0.00 +0.178 C BRANCH 39 40 ATOM 40 C LIG 1 -5.082 -2.158 2.128 0.00 0.00 +0.132 C BRANCH 40 41 ATOM 41 N LIG 1 -5.533 -1.811 0.789 0.00 0.00 -0.313 N ATOM 42 H LIG 1 -5.289 -2.432 0.025 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -6.600 -1.016 0.456 0.00 0.00 +0.216 C ATOM 44 O LIG 1 -7.030 -1.093 -0.693 0.00 0.00 -0.276 OA BRANCH 43 45 ATOM 45 C LIG 1 -7.170 -0.123 1.547 0.00 0.00 +0.130 C BRANCH 45 46 ATOM 46 C LIG 1 -8.265 0.853 1.093 0.00 0.00 +0.183 C ATOM 47 C LIG 1 -7.750 1.856 0.110 0.00 0.00 +0.163 A ATOM 48 N LIG 1 -8.545 2.857 -0.426 0.00 0.00 -0.275 N ATOM 49 C LIG 1 -7.660 3.617 -1.183 0.00 0.00 +0.135 A ATOM 50 N LIG 1 -6.439 3.143 -1.045 0.00 0.00 -0.134 NA ATOM 51 C LIG 1 -8.010 4.739 -2.086 0.00 0.00 +0.088 C ATOM 52 C LIG 1 -9.902 3.024 -0.127 0.00 0.00 +0.097 A ATOM 53 S LIG 1 -10.585 4.569 -0.163 0.00 0.00 -0.075 S ATOM 54 C LIG 1 -12.040 4.019 0.531 0.00 0.00 -0.008 A ATOM 55 C LIG 1 -12.023 2.651 0.764 0.00 0.00 -0.029 A ATOM 56 C LIG 1 -13.150 1.913 1.425 0.00 0.00 +0.045 C ATOM 57 C LIG 1 -13.126 5.004 0.829 0.00 0.00 +0.052 C ATOM 58 C LIG 1 -10.786 2.043 0.287 0.00 0.00 +0.035 A ATOM 59 C LIG 1 -10.503 0.605 0.218 0.00 0.00 +0.076 C ATOM 60 N LIG 1 -6.493 2.052 -0.232 0.00 0.00 -0.132 NA ATOM 61 N LIG 1 -9.396 0.077 0.596 0.00 0.00 -0.271 NA BRANCH 59 62 ATOM 62 C LIG 1 -11.546 -0.301 -0.357 0.00 0.00 +0.001 A ATOM 63 C LIG 1 -12.370 0.113 -1.413 0.00 0.00 +0.011 A ATOM 64 C LIG 1 -13.319 -0.766 -1.945 0.00 0.00 +0.020 A ATOM 65 C LIG 1 -13.437 -2.057 -1.434 0.00 0.00 +0.041 A ATOM 66 CL LIG 1 -14.605 -3.134 -2.092 0.00 0.00 -0.084 Cl ATOM 67 C LIG 1 -12.611 -2.482 -0.394 0.00 0.00 +0.020 A ATOM 68 C LIG 1 -11.660 -1.608 0.139 0.00 0.00 +0.011 A ENDBRANCH 59 62 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 23