REMARK Name = BDB004419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.540 0.614 0.741 0.00 0.00 +0.232 C ATOM 2 N LIG 1 0.589 -0.163 0.637 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.530 -1.167 0.449 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.471 1.817 0.985 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.882 -0.126 0.564 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 -1.773 -1.259 -0.411 0.00 0.00 -0.182 NA ATOM 7 H LIG 1 -1.060 -1.063 -1.121 0.00 0.00 +0.148 HD BRANCH 6 8 ATOM 8 S LIG 1 -1.534 -2.792 0.272 0.00 0.00 +0.034 S ATOM 9 O LIG 1 -2.369 -2.879 1.450 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 -0.093 -2.920 0.344 0.00 0.00 -0.158 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.192 -3.845 -1.028 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 C LIG 1 -1.981 -5.288 -0.653 0.00 0.00 -0.025 A ATOM 13 C LIG 1 -2.886 -5.947 0.192 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -2.686 -7.284 0.538 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -1.583 -7.976 0.043 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.676 -7.332 -0.795 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.871 -5.993 -1.139 0.00 0.00 +0.005 A ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 -2.973 0.820 0.022 0.00 0.00 +0.030 C BRANCH 18 19 ATOM 19 C LIG 1 -3.656 1.636 1.130 0.00 0.00 +0.006 C BRANCH 19 24 ATOM 20 C LIG 1 -6.707 5.159 -2.219 0.00 0.00 +0.403 C ATOM 21 N LIG 1 -6.084 4.359 -1.269 0.00 0.00 -0.267 N ATOM 22 C LIG 1 -4.977 4.931 -0.513 0.00 0.00 +0.111 C ATOM 23 C LIG 1 -3.969 3.868 -0.082 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -4.658 2.703 0.645 0.00 0.00 -0.008 C ATOM 25 C LIG 1 -5.769 2.128 -0.243 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -6.760 3.211 -0.669 0.00 0.00 +0.111 C ATOM 27 O LIG 1 -6.288 6.255 -2.573 0.00 0.00 -0.226 OA BRANCH 20 29 ATOM 28 C LIG 1 -8.501 5.379 -3.709 0.00 0.00 +0.282 C ATOM 29 O LIG 1 -7.836 4.591 -2.724 0.00 0.00 -0.454 OA ENDBRANCH 20 29 ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 30 ATOM 30 C LIG 1 1.931 0.371 0.828 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 2.902 -0.296 -0.172 0.00 0.00 +0.234 C ATOM 32 N LIG 1 4.178 0.230 -0.166 0.00 0.00 -0.310 N ATOM 33 H LIG 1 4.332 1.123 0.283 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 2.559 -1.215 -0.914 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 5.194 -0.239 -1.079 0.00 0.00 +0.139 C BRANCH 35 36 ATOM 36 C LIG 1 5.255 0.617 -2.318 0.00 0.00 -0.030 A ATOM 37 C LIG 1 4.341 0.410 -3.363 0.00 0.00 +0.006 A ATOM 38 C LIG 1 4.391 1.194 -4.518 0.00 0.00 +0.011 A ATOM 39 C LIG 1 5.361 2.193 -4.641 0.00 0.00 +0.014 A ATOM 40 C LIG 1 6.265 2.421 -3.599 0.00 0.00 +0.011 A ATOM 41 C LIG 1 6.208 1.639 -2.442 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 5.426 3.002 -5.887 0.00 0.00 +0.116 C ATOM 43 N LIG 1 6.542 3.421 -6.393 0.00 0.00 -0.285 NA ATOM 44 H LIG 1 7.340 3.077 -5.853 0.00 0.00 +0.188 HD BRANCH 42 45 ATOM 45 N LIG 1 4.283 3.324 -6.558 0.00 0.00 -0.343 N ATOM 46 H LIG 1 4.474 4.018 -7.277 0.00 0.00 +0.144 HD ATOM 47 H LIG 1 3.486 3.567 -5.982 0.00 0.00 +0.144 HD ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 48 ATOM 48 C LIG 1 2.379 0.222 2.292 0.00 0.00 +0.032 C BRANCH 48 49 ATOM 49 C LIG 1 2.507 -1.240 2.751 0.00 0.00 +0.006 C BRANCH 49 50 ATOM 50 C LIG 1 2.822 -1.373 4.254 0.00 0.00 -0.009 C ATOM 51 C LIG 1 2.677 -2.835 4.704 0.00 0.00 +0.018 C ATOM 52 C LIG 1 3.102 -2.996 6.163 0.00 0.00 +0.081 C ATOM 53 N LIG 1 4.433 -2.471 6.476 0.00 0.00 -0.316 NA ATOM 54 H LIG 1 4.362 -1.812 7.252 0.00 0.00 +0.122 HD ATOM 55 C LIG 1 5.095 -1.835 5.343 0.00 0.00 +0.081 C ATOM 56 C LIG 1 4.207 -0.812 4.634 0.00 0.00 +0.018 C ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 30 48 ENDBRANCH 2 30 TORSDOF 18