REMARK Name = BDB058401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.022 0.334 0.771 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.424 1.228 0.573 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.359 0.156 0.498 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.898 -0.947 0.569 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.876 -0.796 0.997 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N LIG 1 3.261 -1.296 0.703 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.951 -2.151 0.251 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 2.320 -0.295 0.810 0.00 0.00 +0.234 C ATOM 9 O LIG 1 2.598 0.903 0.836 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 4.670 -0.972 0.485 0.00 0.00 +0.160 C BRANCH 10 13 ATOM 11 N LIG 1 6.218 -0.418 -1.306 0.00 0.00 -0.284 N ATOM 12 H LIG 1 6.732 -0.025 -0.513 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 5.006 -1.028 -1.021 0.00 0.00 +0.238 C ATOM 14 O LIG 1 4.257 -1.600 -1.809 0.00 0.00 -0.273 OA BRANCH 11 17 ATOM 15 C LIG 1 6.949 -0.483 -4.984 0.00 0.00 +0.122 A ATOM 16 C LIG 1 6.283 -0.698 -3.770 0.00 0.00 +0.069 A ATOM 17 C LIG 1 6.832 -0.256 -2.564 0.00 0.00 +0.037 A ATOM 18 C LIG 1 8.069 0.401 -2.584 0.00 0.00 +0.023 A ATOM 19 C LIG 1 8.740 0.613 -3.789 0.00 0.00 +0.005 A ATOM 20 C LIG 1 8.180 0.172 -4.988 0.00 0.00 +0.046 A BRANCH 15 22 ATOM 21 C LIG 1 6.872 -0.669 -7.355 0.00 0.00 +0.277 C ATOM 22 O LIG 1 6.297 -0.962 -6.088 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 11 17 ENDBRANCH 10 13 BRANCH 10 23 ATOM 23 C LIG 1 5.561 -1.949 1.273 0.00 0.00 +0.043 C BRANCH 23 24 ATOM 24 C LIG 1 6.011 -1.348 2.606 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 C LIG 1 6.970 -0.199 2.392 0.00 0.00 +0.305 C ATOM 26 O LIG 1 7.380 0.165 1.298 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 7.329 0.403 3.543 0.00 0.00 -0.481 OA ATOM 28 H LIG 1 6.911 0.015 4.337 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 29 ATOM 29 C LIG 1 0.694 -1.443 2.370 0.00 0.00 +0.152 C BRANCH 29 30 ATOM 30 C LIG 1 1.397 -0.684 3.459 0.00 0.00 +0.307 C ATOM 31 O LIG 1 2.484 -0.964 3.941 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 0.711 0.392 3.883 0.00 0.00 -0.481 OA ATOM 33 H LIG 1 1.286 0.809 4.561 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 5 29 ENDBRANCH 1 5 BRANCH 3 34 ATOM 34 C LIG 1 -2.123 1.444 0.125 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 -3.421 1.083 -0.438 0.00 0.00 -0.299 N ATOM 36 H LIG 1 -4.000 0.516 0.169 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -3.577 0.862 -1.784 0.00 0.00 +0.261 C ATOM 38 O LIG 1 -2.716 1.153 -2.609 0.00 0.00 -0.269 OA BRANCH 37 39 ATOM 39 C LIG 1 -4.834 0.254 -2.159 0.00 0.00 +0.103 A ATOM 40 N LIG 1 -5.081 -0.143 -3.455 0.00 0.00 -0.351 N ATOM 41 H LIG 1 -4.411 -0.040 -4.206 0.00 0.00 +0.166 HD ATOM 42 C LIG 1 -6.335 -0.693 -3.575 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -6.924 -0.640 -2.312 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -8.230 -1.139 -2.148 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -8.892 -1.674 -3.259 0.00 0.00 +0.042 A ATOM 46 C LIG 1 -8.282 -1.718 -4.511 0.00 0.00 +0.022 A ATOM 47 CL LIG 1 -10.492 -2.287 -3.073 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 -6.985 -1.226 -4.694 0.00 0.00 +0.027 A ATOM 49 C LIG 1 -5.977 -0.043 -1.434 0.00 0.00 +0.041 A ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 50 ATOM 50 C LIG 1 -2.255 2.401 1.324 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 -3.256 1.975 2.376 0.00 0.00 -0.045 A ATOM 52 C LIG 1 -4.590 2.407 2.298 0.00 0.00 +0.012 A ATOM 53 C LIG 1 -5.541 2.015 3.256 0.00 0.00 -0.018 A ATOM 54 C LIG 1 -5.145 1.173 4.319 0.00 0.00 -0.018 A ATOM 55 C LIG 1 -6.092 0.792 5.284 0.00 0.00 +0.008 A ATOM 56 C LIG 1 -7.415 1.230 5.197 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -7.808 2.049 4.142 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -3.812 0.742 4.390 0.00 0.00 +0.009 A ATOM 59 C LIG 1 -6.876 2.442 3.178 0.00 0.00 +0.008 A ATOM 60 C LIG 1 -2.878 1.135 3.426 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 34 50 ENDBRANCH 3 34 TORSDOF 18