REMARK Name = BDB043407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.014 -2.325 -0.807 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.683 -1.033 -0.887 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.134 -0.779 -1.760 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.481 -0.069 0.075 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.780 -0.270 1.066 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.124 1.292 -0.244 0.00 0.00 +0.166 C BRANCH 6 7 ATOM 7 N LIG 1 -3.494 1.927 1.012 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -2.763 2.199 1.656 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 -4.661 1.586 1.631 0.00 0.00 +0.401 C ATOM 10 O LIG 1 -5.543 0.911 1.124 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 -4.645 2.076 2.891 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.720 1.764 3.814 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -5.357 2.514 5.106 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -7.076 2.279 3.317 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -5.754 0.261 4.116 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -2.109 2.117 -1.046 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -2.737 3.301 -1.738 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -3.299 3.159 -3.015 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -3.894 4.250 -3.651 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.937 5.491 -3.016 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.386 5.642 -1.745 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.789 4.551 -1.108 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N LIG 1 0.400 -2.543 -0.357 0.00 0.00 -0.308 N ATOM 24 H LIG 1 0.091 -2.783 0.581 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -0.553 -2.149 -1.268 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -0.253 -1.673 -2.364 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 1.855 -2.455 -0.570 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 2.374 -0.988 -0.716 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 O LIG 1 2.057 -0.409 -1.984 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 1.152 -0.695 -2.230 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 1.862 -0.084 0.421 0.00 0.00 +0.110 C BRANCH 31 32 ATOM 32 S LIG 1 2.773 1.500 0.538 0.00 0.00 -0.082 S BRANCH 32 34 ATOM 33 N LIG 1 5.494 1.611 0.802 0.00 0.00 -0.209 N ATOM 34 C LIG 1 4.329 0.933 1.022 0.00 0.00 +0.210 A ATOM 35 N LIG 1 4.610 -0.207 1.608 0.00 0.00 -0.102 NA ATOM 36 N LIG 1 5.981 -0.240 1.728 0.00 0.00 -0.022 NA ATOM 37 N LIG 1 6.530 0.859 1.226 0.00 0.00 -0.043 NA BRANCH 33 38 ATOM 38 C LIG 1 5.724 2.875 0.149 0.00 0.00 +0.268 C BRANCH 38 39 ATOM 39 C LIG 1 5.254 4.041 0.969 0.00 0.00 +0.329 C ATOM 40 O LIG 1 4.722 5.031 0.481 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 O LIG 1 5.555 3.894 2.286 0.00 0.00 -0.464 OA BRANCH 41 43 ATOM 42 C LIG 1 3.765 4.811 3.635 0.00 0.00 +0.048 C ATOM 43 C LIG 1 5.192 4.982 3.151 0.00 0.00 +0.229 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 2.291 -3.376 -1.738 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 3.562 -4.220 -1.498 0.00 0.00 -0.009 C ATOM 46 C LIG 1 3.326 -5.343 -0.467 0.00 0.00 +0.003 C ATOM 47 C LIG 1 4.607 -5.822 0.222 0.00 0.00 +0.000 C ATOM 48 C LIG 1 5.822 -5.696 -0.685 0.00 0.00 +0.000 C ATOM 49 C LIG 1 6.070 -4.247 -1.109 0.00 0.00 +0.000 C ATOM 50 C LIG 1 4.800 -3.392 -1.142 0.00 0.00 +0.003 C ENDBRANCH 44 45 ENDBRANCH 27 44 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 51 ATOM 51 C LIG 1 -2.708 -3.424 -1.634 0.00 0.00 +0.086 C BRANCH 51 52 ATOM 52 C LIG 1 -3.134 -3.010 -3.009 0.00 0.00 +0.038 A ATOM 53 N LIG 1 -2.262 -2.614 -3.996 0.00 0.00 -0.348 N ATOM 54 H LIG 1 -1.255 -2.510 -3.902 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 -3.001 -2.292 -5.097 0.00 0.00 +0.196 A ATOM 56 N LIG 1 -4.286 -2.458 -4.880 0.00 0.00 -0.244 NA ATOM 57 C LIG 1 -4.380 -2.920 -3.594 0.00 0.00 +0.133 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 22