REMARK Name = BDB041846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.052 -0.247 1.037 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.276 0.448 -0.328 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.302 -0.326 -1.202 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.097 0.286 -1.923 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.181 -1.732 -1.246 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.309 -2.332 -0.327 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.812 -3.634 -0.280 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.342 -3.913 0.971 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.262 -2.725 1.572 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.807 -1.695 0.788 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.523 0.844 2.025 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.562 0.344 1.279 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.861 0.283 1.817 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -2.059 0.742 3.127 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.994 1.231 3.881 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.288 1.282 3.335 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.880 0.905 1.363 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.101 0.694 2.564 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.950 1.346 2.237 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.949 2.317 2.520 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.001 1.279 3.158 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 3.439 -3.107 2.529 0.00 0.00 +0.035 C ATOM 23 C LIG 1 3.427 -1.627 2.744 0.00 0.00 -0.020 C ATOM 24 C LIG 1 4.255 -0.730 2.169 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 5.430 -1.028 1.274 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 5.008 -1.299 -0.119 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 4.814 -0.041 -0.881 0.00 0.00 +0.100 C ATOM 28 C LIG 1 5.981 0.398 -1.811 0.00 0.00 +0.100 C ATOM 29 N LIG 1 7.282 0.013 -1.250 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 7.369 -1.450 -1.088 0.00 0.00 +0.100 C ATOM 31 C LIG 1 6.006 -2.137 -0.810 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 8.496 0.522 -1.927 0.00 0.00 +0.108 C ATOM 33 C LIG 1 8.486 2.052 -2.067 0.00 0.00 +0.181 C ATOM 34 O LIG 1 8.135 1.957 -3.477 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 8.431 0.533 -3.461 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 36 ATOM 36 C LIG 1 -2.585 -4.570 -1.328 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -2.376 -5.920 -1.010 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -2.128 -6.849 -2.022 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -2.065 -6.436 -3.351 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.240 -5.091 -3.672 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -2.491 -4.156 -2.664 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -3.609 1.879 -0.292 0.00 0.00 -0.298 N ATOM 43 H LIG 1 -3.476 2.364 -1.167 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -4.602 2.396 0.523 0.00 0.00 +0.265 C ATOM 45 O LIG 1 -5.159 1.720 1.384 0.00 0.00 -0.268 OA BRANCH 44 46 ATOM 46 C LIG 1 -4.926 3.821 0.277 0.00 0.00 +0.147 A ATOM 47 N LIG 1 -5.959 4.424 0.899 0.00 0.00 -0.166 NA ATOM 48 N LIG 1 -5.919 5.687 0.467 0.00 0.00 -0.268 N ATOM 49 C LIG 1 -4.928 5.942 -0.428 0.00 0.00 +0.109 A ATOM 50 C LIG 1 -4.248 4.755 -0.566 0.00 0.00 +0.054 A BRANCH 48 51 ATOM 51 C LIG 1 -6.894 6.703 0.916 0.00 0.00 +0.107 C ATOM 52 C LIG 1 -7.229 6.899 2.376 0.00 0.00 +0.029 C ATOM 53 C LIG 1 -6.471 7.962 1.638 0.00 0.00 +0.029 C ENDBRANCH 48 51 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 54 ATOM 54 C LIG 1 -5.230 -2.462 -1.968 0.00 0.00 +0.112 C ATOM 55 C LIG 1 -6.523 -2.544 -1.164 0.00 0.00 +0.025 C ENDBRANCH 5 54 TORSDOF 12