REMARK Name = BDB056826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.245 -0.066 -0.798 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.253 0.386 0.331 0.00 0.00 +0.043 C ATOM 3 C LIG 1 0.688 1.528 -0.088 0.00 0.00 +0.114 C ATOM 4 N LIG 1 1.738 1.701 0.921 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.107 1.690 0.678 0.00 0.00 +0.216 C ATOM 6 O LIG 1 3.920 1.821 1.596 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 1.306 1.765 2.316 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -0.210 1.809 2.472 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.895 0.668 1.713 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 3.558 1.537 -0.767 0.00 0.00 +0.098 C BRANCH 10 11 ATOM 11 C LIG 1 5.078 1.422 -0.945 0.00 0.00 +0.037 C BRANCH 11 12 ATOM 12 C LIG 1 5.739 0.107 -0.483 0.00 0.00 +0.138 C BRANCH 12 13 ATOM 13 C LIG 1 6.746 0.358 0.662 0.00 0.00 +0.227 C ATOM 14 O LIG 1 7.952 0.487 0.469 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 6.224 0.448 1.918 0.00 0.00 -0.328 N ATOM 16 H LIG 1 5.255 0.765 1.988 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 6.851 0.796 2.629 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 N LIG 1 4.778 -0.954 -0.108 0.00 0.00 -0.320 NA ATOM 19 H LIG 1 4.412 -1.381 -0.959 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 5.297 -1.694 0.369 0.00 0.00 +0.119 HD ENDBRANCH 12 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 -0.140 -2.340 -1.559 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -0.488 -0.978 -1.817 0.00 0.00 -0.005 A ATOM 23 C LIG 1 -0.063 -0.431 -3.057 0.00 0.00 +0.007 A ATOM 24 C LIG 1 0.649 -1.173 -4.005 0.00 0.00 +0.003 A ATOM 25 C LIG 1 0.973 -2.491 -3.745 0.00 0.00 +0.039 A ATOM 26 C LIG 1 0.582 -3.058 -2.540 0.00 0.00 +0.131 A ATOM 27 F LIG 1 0.921 -4.338 -2.319 0.00 0.00 -0.205 F BRANCH 21 30 ATOM 28 C LIG 1 -2.040 -4.487 0.927 0.00 0.00 -0.047 A ATOM 29 C LIG 1 -1.698 -3.774 -0.232 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -0.482 -3.077 -0.330 0.00 0.00 -0.015 A ATOM 31 C LIG 1 0.416 -3.151 0.745 0.00 0.00 +0.008 A ATOM 32 C LIG 1 0.090 -3.862 1.900 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -1.133 -4.525 1.992 0.00 0.00 +0.003 A BRANCH 28 35 ATOM 34 C LIG 1 -3.244 -6.623 0.405 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -3.349 -5.230 1.005 0.00 0.00 +0.032 C ENDBRANCH 28 35 ENDBRANCH 21 30 ENDBRANCH 1 22 BRANCH 1 36 ATOM 36 O LIG 1 -2.331 -0.823 -0.248 0.00 0.00 -0.384 OA ATOM 37 H LIG 1 -1.995 -1.340 0.504 0.00 0.00 +0.211 HD ENDBRANCH 1 36 BRANCH 1 38 ATOM 38 C LIG 1 -1.969 1.129 -1.503 0.00 0.00 +0.041 C BRANCH 38 39 ATOM 39 C LIG 1 -2.897 1.975 -0.622 0.00 0.00 +0.022 C BRANCH 39 40 ATOM 40 C LIG 1 -3.661 3.002 -1.457 0.00 0.00 +0.107 C BRANCH 40 41 ATOM 41 N LIG 1 -4.459 3.872 -0.626 0.00 0.00 -0.281 N ATOM 42 H LIG 1 -5.414 3.632 -0.398 0.00 0.00 +0.152 HD ATOM 43 C LIG 1 -3.936 4.943 0.032 0.00 0.00 +0.400 C ATOM 44 O LIG 1 -2.778 5.325 -0.046 0.00 0.00 -0.226 OA BRANCH 43 45 ATOM 45 O LIG 1 -4.902 5.508 0.796 0.00 0.00 -0.454 OA ATOM 46 C LIG 1 -4.462 6.644 1.541 0.00 0.00 +0.282 C ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 15