REMARK Name = BDB061717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.984 -0.303 0.030 0.00 0.00 +0.034 A ATOM 2 C LIG 1 0.008 -0.424 1.018 0.00 0.00 +0.024 A ATOM 3 C LIG 1 1.371 -0.410 0.696 0.00 0.00 +0.015 A ATOM 4 C LIG 1 1.771 -0.263 -0.634 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.798 -0.154 -1.631 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -0.563 -0.165 -1.297 0.00 0.00 +0.024 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.204 -0.238 -1.034 0.00 0.00 +0.244 C ATOM 8 N LIG 1 4.091 0.262 -0.101 0.00 0.00 -0.311 N ATOM 9 H LIG 1 3.730 0.751 0.707 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 3.541 -0.615 -2.151 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 5.495 0.425 -0.417 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 5.743 1.700 -1.222 0.00 0.00 +0.020 C BRANCH 12 13 ATOM 13 C LIG 1 7.225 1.948 -1.506 0.00 0.00 +0.020 C BRANCH 13 14 ATOM 14 C LIG 1 7.834 0.928 -2.471 0.00 0.00 +0.101 C BRANCH 14 15 ATOM 15 N LIG 1 9.214 1.277 -2.798 0.00 0.00 -0.344 N ATOM 16 H LIG 1 9.280 2.146 -3.323 0.00 0.00 +0.146 HD BRANCH 15 17 ATOM 17 C LIG 1 10.244 1.145 -1.864 0.00 0.00 +0.027 A ATOM 18 C LIG 1 10.220 0.229 -0.804 0.00 0.00 +0.027 A ATOM 19 C LIG 1 11.303 0.082 0.089 0.00 0.00 -0.034 A ATOM 20 C LIG 1 12.447 0.862 -0.116 0.00 0.00 +0.004 A ATOM 21 C LIG 1 12.508 1.748 -1.190 0.00 0.00 +0.002 A ATOM 22 C LIG 1 11.424 1.874 -2.060 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 11.193 -0.947 1.204 0.00 0.00 +0.106 C ATOM 24 C LIG 1 12.033 -0.632 2.435 0.00 0.00 +0.227 C ATOM 25 O LIG 1 11.712 0.220 3.261 0.00 0.00 -0.275 OA ATOM 26 N LIG 1 13.216 -1.319 2.572 0.00 0.00 -0.256 N ATOM 27 H LIG 1 13.773 -1.079 3.381 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 13.767 -2.243 1.720 0.00 0.00 +0.219 C ATOM 29 O LIG 1 14.879 -2.716 1.936 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 12.968 -2.590 0.488 0.00 0.00 +0.097 C ATOM 31 C LIG 1 11.481 -2.372 0.719 0.00 0.00 +0.026 C ENDBRANCH 19 23 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 N LIG 1 -2.324 -0.298 0.429 0.00 0.00 -0.284 N ATOM 33 H LIG 1 -2.515 -0.511 1.397 0.00 0.00 +0.155 HD BRANCH 32 41 ATOM 34 C LIG 1 -5.857 -0.094 0.038 0.00 0.00 +0.088 A ATOM 35 C LIG 1 -6.007 0.204 -1.315 0.00 0.00 +0.045 A ATOM 36 C LIG 1 -4.821 0.330 -2.018 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -5.119 0.626 -3.320 0.00 0.00 -0.346 N ATOM 38 H LIG 1 -4.423 0.769 -4.038 0.00 0.00 +0.167 HD ATOM 39 C LIG 1 -6.481 0.677 -3.480 0.00 0.00 +0.085 A ATOM 40 N LIG 1 -3.581 0.190 -1.538 0.00 0.00 -0.196 NA ATOM 41 C LIG 1 -3.537 -0.119 -0.235 0.00 0.00 +0.222 A ATOM 42 C LIG 1 -7.057 0.413 -2.255 0.00 0.00 +0.031 A ATOM 43 N LIG 1 -4.618 -0.267 0.558 0.00 0.00 -0.213 NA BRANCH 34 47 ATOM 44 N LIG 1 -8.899 0.013 1.975 0.00 0.00 -0.261 N ATOM 45 N LIG 1 -8.238 -0.878 2.738 0.00 0.00 -0.178 NA ATOM 46 C LIG 1 -7.079 -1.050 2.097 0.00 0.00 +0.144 A ATOM 47 C LIG 1 -6.971 -0.246 0.942 0.00 0.00 +0.039 A ATOM 48 C LIG 1 -8.145 0.481 0.929 0.00 0.00 +0.119 A BRANCH 44 51 ATOM 49 N LIG 1 -11.738 -0.475 1.357 0.00 0.00 -0.176 NA ATOM 50 C LIG 1 -11.207 -0.547 2.758 0.00 0.00 +0.141 C ATOM 51 C LIG 1 -10.197 0.592 2.425 0.00 0.00 +0.105 C ATOM 52 C LIG 1 -11.163 0.898 1.238 0.00 0.00 +0.141 C BRANCH 49 53 ATOM 53 S LIG 1 -13.319 -0.919 0.936 0.00 0.00 +0.032 S ATOM 54 O LIG 1 -13.560 -2.234 1.488 0.00 0.00 -0.158 OA ATOM 55 O LIG 1 -14.176 0.206 1.241 0.00 0.00 -0.158 OA BRANCH 53 57 ATOM 56 C LIG 1 -14.470 -1.463 -1.482 0.00 0.00 +0.029 C ATOM 57 C LIG 1 -13.159 -1.058 -0.839 0.00 0.00 +0.182 C ENDBRANCH 53 57 ENDBRANCH 49 53 BRANCH 51 58 ATOM 58 C LIG 1 -9.916 1.648 3.484 0.00 0.00 +0.151 C BRANCH 58 59 ATOM 59 C LIG 1 -11.125 2.325 3.966 0.00 0.00 +0.065 C ATOM 60 N LIG 1 -12.080 2.871 4.331 0.00 0.00 -0.196 NA ENDBRANCH 58 59 ENDBRANCH 51 58 ENDBRANCH 44 51 ENDBRANCH 34 47 ENDBRANCH 32 41 ENDBRANCH 1 32 TORSDOF 16