REMARK Name = BDB004421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.358 2.023 -0.018 0.00 0.00 +0.232 C ATOM 2 N LIG 1 -1.285 1.010 -0.140 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -1.385 0.412 0.678 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.361 3.017 -0.735 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.706 1.720 1.056 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 -0.023 1.193 2.245 0.00 0.00 -0.182 NA ATOM 7 H LIG 1 -0.475 1.887 2.845 0.00 0.00 +0.148 HD BRANCH 6 8 ATOM 8 S LIG 1 0.714 -0.027 3.149 0.00 0.00 +0.034 S ATOM 9 O LIG 1 2.142 0.145 3.002 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 0.060 0.047 4.438 0.00 0.00 -0.158 OA BRANCH 8 11 ATOM 11 C LIG 1 0.158 -1.498 2.269 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 C LIG 1 0.709 -2.721 2.952 0.00 0.00 -0.025 A ATOM 13 C LIG 1 -0.031 -3.371 3.950 0.00 0.00 +0.005 A ATOM 14 C LIG 1 0.480 -4.503 4.585 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.734 -4.997 4.231 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.480 -4.356 3.243 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.972 -3.224 2.607 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 1.514 2.957 1.454 0.00 0.00 +0.030 C BRANCH 18 19 ATOM 19 C LIG 1 2.578 3.422 0.442 0.00 0.00 +0.006 C BRANCH 19 24 ATOM 20 C LIG 1 6.724 0.317 -1.919 0.00 0.00 +0.218 C ATOM 21 N LIG 1 5.861 1.303 -1.449 0.00 0.00 -0.301 N ATOM 22 C LIG 1 6.186 2.235 -0.371 0.00 0.00 +0.108 C ATOM 23 C LIG 1 5.049 3.206 -0.064 0.00 0.00 +0.022 C ATOM 24 C LIG 1 3.752 2.439 0.252 0.00 0.00 -0.008 C ATOM 25 C LIG 1 3.469 1.366 -0.824 0.00 0.00 +0.022 C ATOM 26 C LIG 1 4.493 1.342 -1.958 0.00 0.00 +0.108 C ATOM 27 O LIG 1 6.362 -0.526 -2.742 0.00 0.00 -0.275 OA BRANCH 20 29 ATOM 28 C LIG 1 8.985 1.322 -2.279 0.00 0.00 +0.017 C ATOM 29 C LIG 1 8.175 0.345 -1.427 0.00 0.00 +0.069 C ATOM 30 C LIG 1 8.796 -1.051 -1.504 0.00 0.00 +0.017 C ENDBRANCH 20 29 ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 -2.470 1.112 -0.980 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -3.498 0.094 -0.447 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -4.717 0.094 -1.086 0.00 0.00 -0.310 N ATOM 34 H LIG 1 -4.946 0.872 -1.690 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -3.239 -0.632 0.516 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -5.825 -0.698 -0.597 0.00 0.00 +0.139 C BRANCH 36 37 ATOM 37 C LIG 1 -6.658 0.095 0.379 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -7.761 0.839 -0.059 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -8.505 1.600 0.848 0.00 0.00 +0.011 A ATOM 40 C LIG 1 -8.149 1.637 2.201 0.00 0.00 +0.014 A ATOM 41 C LIG 1 -7.056 0.888 2.645 0.00 0.00 +0.011 A ATOM 42 C LIG 1 -6.314 0.126 1.738 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -8.937 2.483 3.148 0.00 0.00 +0.116 C ATOM 44 N LIG 1 -10.122 2.881 2.813 0.00 0.00 -0.285 NA ATOM 45 H LIG 1 -10.535 3.421 3.575 0.00 0.00 +0.188 HD BRANCH 43 46 ATOM 46 N LIG 1 -8.410 2.858 4.349 0.00 0.00 -0.343 N ATOM 47 H LIG 1 -7.398 2.902 4.399 0.00 0.00 +0.144 HD ATOM 48 H LIG 1 -8.840 3.660 4.794 0.00 0.00 +0.144 HD ENDBRANCH 43 46 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 49 ATOM 49 C LIG 1 -2.168 1.001 -2.482 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C LIG 1 -1.150 -0.054 -2.949 0.00 0.00 +0.006 C BRANCH 50 51 ATOM 51 C LIG 1 -1.688 -1.489 -3.113 0.00 0.00 -0.009 C ATOM 52 C LIG 1 -0.845 -2.252 -4.149 0.00 0.00 +0.018 C ATOM 53 C LIG 1 -1.352 -3.686 -4.337 0.00 0.00 +0.081 C ATOM 54 N LIG 1 -1.712 -4.380 -3.099 0.00 0.00 -0.316 NA ATOM 55 H LIG 1 -2.728 -4.433 -3.029 0.00 0.00 +0.122 HD ATOM 56 C LIG 1 -1.190 -3.709 -1.913 0.00 0.00 +0.081 C ATOM 57 C LIG 1 -1.730 -2.282 -1.793 0.00 0.00 +0.018 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 31 49 ENDBRANCH 2 31 TORSDOF 18