REMARK Name = BDB058380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.133 0.826 0.995 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.257 0.891 1.932 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.488 0.946 0.792 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.974 1.019 -0.336 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.341 0.948 2.078 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.698 1.367 1.735 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -4.133 0.820 1.003 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.065 2.689 1.792 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -3.378 3.546 2.339 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.326 3.005 1.160 0.00 0.00 +0.103 A ATOM 11 N LIG 1 -5.782 4.303 1.086 0.00 0.00 -0.351 N ATOM 12 H LIG 1 -5.273 5.093 1.459 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 -6.998 4.367 0.449 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -7.341 3.063 0.099 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -8.557 2.837 -0.575 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -9.377 3.930 -0.871 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -9.013 5.225 -0.511 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 -10.867 3.667 -1.697 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -7.810 5.470 0.160 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -6.289 2.218 0.549 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -2.316 -0.418 2.786 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -2.969 -1.547 2.016 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -2.224 -2.320 1.114 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -2.825 -3.352 0.373 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -4.202 -3.617 0.544 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -4.801 -4.646 -0.199 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -4.053 -5.405 -1.101 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -2.696 -5.145 -1.269 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.940 -2.845 1.453 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -2.085 -4.126 -0.537 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -4.331 -1.821 2.181 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 0.820 0.851 -0.112 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 3.041 -0.077 -0.599 0.00 0.00 -0.302 N ATOM 34 H LIG 1 2.858 0.165 -1.571 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 2.142 0.241 0.388 0.00 0.00 +0.234 C ATOM 36 O LIG 1 2.381 0.082 1.585 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 4.409 -0.487 -0.295 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 5.246 -0.273 -1.579 0.00 0.00 +0.238 C ATOM 39 N LIG 1 6.604 -0.428 -1.378 0.00 0.00 -0.283 N ATOM 40 H LIG 1 6.923 -0.630 -0.436 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 4.694 0.002 -2.644 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 7.649 -0.308 -2.326 0.00 0.00 +0.052 A ATOM 43 C LIG 1 8.974 -0.492 -1.883 0.00 0.00 +0.062 A ATOM 44 CL LIG 1 9.312 -0.864 -0.225 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 10.052 -0.384 -2.765 0.00 0.00 +0.022 A ATOM 46 C LIG 1 9.820 -0.091 -4.107 0.00 0.00 +0.002 A ATOM 47 C LIG 1 8.515 0.092 -4.559 0.00 0.00 +0.002 A ATOM 48 C LIG 1 7.435 -0.016 -3.675 0.00 0.00 +0.025 A ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 49 ATOM 49 C LIG 1 4.466 -1.948 0.175 0.00 0.00 +0.043 C BRANCH 49 50 ATOM 50 C LIG 1 5.171 -2.076 1.524 0.00 0.00 +0.123 C BRANCH 50 52 ATOM 51 O LIG 1 4.695 -4.095 2.794 0.00 0.00 -0.251 OA ATOM 52 C LIG 1 5.315 -3.516 1.919 0.00 0.00 +0.305 C BRANCH 52 53 ATOM 53 O LIG 1 6.245 -4.159 1.188 0.00 0.00 -0.481 OA ATOM 54 H LIG 1 6.244 -5.070 1.552 0.00 0.00 +0.295 HD ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 37 49 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 55 ATOM 55 C LIG 1 1.026 2.253 -0.678 0.00 0.00 +0.152 C BRANCH 55 56 ATOM 56 C LIG 1 1.940 3.075 0.181 0.00 0.00 +0.307 C ATOM 57 O LIG 1 3.123 3.283 -0.033 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 1.337 3.572 1.274 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 2.035 4.083 1.735 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 32 55 ENDBRANCH 1 32 TORSDOF 17