REMARK Name = BDB019504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.972 2.312 -1.478 0.00 0.00 -0.218 N ATOM 2 C LIG 1 -0.859 1.111 -0.800 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.326 1.185 -0.040 0.00 0.00 +0.055 A ATOM 4 C LIG 1 0.684 0.068 0.760 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.172 -1.058 0.773 0.00 0.00 +0.022 A ATOM 6 C LIG 1 -1.349 -1.127 0.020 0.00 0.00 -0.014 A ATOM 7 C LIG 1 0.861 2.482 -0.300 0.00 0.00 +0.145 A ATOM 8 C LIG 1 -1.688 -0.027 -0.781 0.00 0.00 +0.037 A ATOM 9 C LIG 1 0.054 3.162 -1.169 0.00 0.00 +0.158 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.210 -2.320 0.067 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.702 -2.930 -1.084 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -3.509 -4.021 -1.106 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 -3.863 -4.585 0.068 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -3.425 -4.033 1.272 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -2.598 -2.907 1.272 0.00 0.00 +0.013 A BRANCH 13 16 ATOM 16 N LIG 1 -4.709 -5.714 0.082 0.00 0.00 -0.321 N ATOM 17 C LIG 1 -4.098 -6.868 0.740 0.00 0.00 +0.130 C ATOM 18 C LIG 1 -5.275 -6.011 -1.235 0.00 0.00 +0.130 C ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 4 19 ATOM 19 C LIG 1 1.902 -0.027 1.621 0.00 0.00 +0.245 C ATOM 20 N LIG 1 2.965 0.794 1.344 0.00 0.00 -0.307 N ATOM 21 H LIG 1 2.825 1.580 0.715 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.934 -0.862 2.522 0.00 0.00 -0.270 OA BRANCH 20 23 ATOM 23 C LIG 1 4.138 0.877 2.188 0.00 0.00 +0.149 C BRANCH 23 24 ATOM 24 C LIG 1 5.364 0.825 1.334 0.00 0.00 +0.075 A ATOM 25 C LIG 1 5.697 2.041 0.532 0.00 0.00 +0.257 A ATOM 26 O LIG 1 4.976 3.035 0.511 0.00 0.00 -0.267 OA ATOM 27 N LIG 1 6.863 1.997 -0.195 0.00 0.00 -0.326 N ATOM 28 H LIG 1 7.073 2.833 -0.727 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 7.729 0.930 -0.222 0.00 0.00 +0.019 A ATOM 30 C LIG 1 8.965 1.070 -1.054 0.00 0.00 +0.063 C ATOM 31 C LIG 1 7.432 -0.163 0.495 0.00 0.00 +0.067 A ATOM 32 C LIG 1 6.214 -0.216 1.272 0.00 0.00 +0.132 A BRANCH 32 33 ATOM 33 O LIG 1 6.059 -1.363 2.021 0.00 0.00 -0.495 OA ATOM 34 C LIG 1 5.292 -2.339 1.314 0.00 0.00 +0.277 C ENDBRANCH 32 33 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 19 BRANCH 1 35 ATOM 35 S LIG 1 -2.331 2.791 -2.393 0.00 0.00 +0.061 S ATOM 36 O LIG 1 -2.619 1.661 -3.254 0.00 0.00 -0.152 OA ATOM 37 O LIG 1 -1.985 4.089 -2.944 0.00 0.00 -0.152 OA BRANCH 35 38 ATOM 38 C LIG 1 -3.742 3.058 -1.273 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -4.817 1.997 -1.296 0.00 0.00 +0.034 C ATOM 40 C LIG 1 -5.035 3.301 -2.022 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 C LIG 1 -3.354 3.848 -0.060 0.00 0.00 +0.058 C BRANCH 41 43 ATOM 42 C LIG 1 -4.849 5.499 1.112 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -4.458 4.237 0.888 0.00 0.00 -0.032 C ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 7 44 ATOM 44 O LIG 1 1.979 3.003 0.218 0.00 0.00 -0.505 OA ATOM 45 H LIG 1 2.186 3.881 -0.154 0.00 0.00 +0.292 HD ENDBRANCH 7 44 TORSDOF 11