REMARK Name = BDB004219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.547 -0.255 -0.740 0.00 0.00 -0.330 N ATOM 2 C LIG 1 2.373 -1.714 -0.825 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.890 -2.076 -0.946 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.061 -1.446 0.185 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.301 0.067 0.195 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.790 0.378 0.356 0.00 0.00 +0.105 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 6.426 1.406 -1.394 0.00 0.00 -0.039 A ATOM 8 C LIG 1 6.264 0.028 -1.201 0.00 0.00 +0.006 A ATOM 9 C LIG 1 4.995 -0.525 -0.975 0.00 0.00 +0.023 A ATOM 10 C LIG 1 3.838 0.266 -0.935 0.00 0.00 +0.030 A ATOM 11 C LIG 1 4.015 1.642 -1.153 0.00 0.00 +0.023 A ATOM 12 C LIG 1 5.279 2.207 -1.365 0.00 0.00 +0.006 A BRANCH 7 14 ATOM 13 C LIG 1 8.592 2.274 -0.298 0.00 0.00 +0.068 C ATOM 14 C LIG 1 7.797 2.039 -1.613 0.00 0.00 +0.063 C ATOM 15 C LIG 1 8.656 1.433 -2.710 0.00 0.00 +0.003 A ATOM 16 C LIG 1 10.052 1.487 -2.618 0.00 0.00 +0.128 A ATOM 17 C LIG 1 10.854 0.963 -3.636 0.00 0.00 +0.091 A ATOM 18 C LIG 1 10.267 0.419 -4.770 0.00 0.00 +0.120 A ATOM 19 C LIG 1 8.886 0.389 -4.908 0.00 0.00 +0.046 A ATOM 20 O LIG 1 10.733 2.015 -1.556 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 8.085 0.902 -3.883 0.00 0.00 +0.011 A ATOM 22 C LIG 1 9.971 2.836 -0.669 0.00 0.00 +0.238 C BRANCH 13 25 ATOM 23 C LIG 1 7.634 -0.000 2.632 0.00 0.00 +0.120 A ATOM 24 C LIG 1 7.673 1.058 1.721 0.00 0.00 +0.049 A ATOM 25 C LIG 1 8.642 1.110 0.694 0.00 0.00 -0.037 A ATOM 26 C LIG 1 9.582 0.074 0.622 0.00 0.00 +0.004 A ATOM 27 C LIG 1 9.560 -0.976 1.543 0.00 0.00 +0.004 A ATOM 28 C LIG 1 8.588 -1.012 2.540 0.00 0.00 +0.045 A BRANCH 23 30 ATOM 29 C LIG 1 5.714 0.837 3.759 0.00 0.00 +0.277 C ATOM 30 O LIG 1 6.716 -0.164 3.633 0.00 0.00 -0.495 OA ENDBRANCH 23 30 ENDBRANCH 13 25 BRANCH 18 31 ATOM 31 O LIG 1 11.089 -0.068 -5.744 0.00 0.00 -0.507 OA ATOM 32 H LIG 1 10.542 -0.438 -6.456 0.00 0.00 +0.292 HD ENDBRANCH 18 31 ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 33 ATOM 33 C LIG 1 -1.430 -1.851 0.122 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -2.090 -1.546 -1.155 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 -2.851 -0.272 -1.139 0.00 0.00 +0.110 C ATOM 36 C LIG 1 -4.163 -0.282 -0.312 0.00 0.00 +0.125 C ATOM 37 N LIG 1 -5.026 -1.426 -0.693 0.00 0.00 -0.318 N ATOM 38 C LIG 1 -6.312 -1.329 -0.121 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -6.799 -0.077 0.347 0.00 0.00 +0.147 A ATOM 40 O LIG 1 -6.085 1.097 0.310 0.00 0.00 -0.488 OA ATOM 41 C LIG 1 -8.061 0.007 0.910 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -8.768 1.185 1.483 0.00 0.00 +0.148 C ATOM 43 N LIG 1 -10.052 0.622 1.876 0.00 0.00 -0.281 N ATOM 44 C LIG 1 -10.145 -0.727 1.593 0.00 0.00 +0.248 C ATOM 45 O LIG 1 -11.078 -1.477 1.801 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 -8.870 -1.119 0.983 0.00 0.00 +0.045 A ATOM 47 C LIG 1 -8.466 -2.352 0.519 0.00 0.00 +0.015 A ATOM 48 C LIG 1 -7.182 -2.446 -0.036 0.00 0.00 +0.027 A ATOM 49 C LIG 1 -4.331 -2.725 -0.735 0.00 0.00 +0.121 C ATOM 50 C LIG 1 -4.941 1.016 -0.548 0.00 0.00 +0.252 C ATOM 51 C LIG 1 -3.025 -2.621 -1.563 0.00 0.00 +0.103 C BRANCH 43 52 ATOM 52 C LIG 1 -11.108 1.453 2.441 0.00 0.00 +0.163 C ATOM 53 C LIG 1 -11.531 0.928 3.815 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -10.768 0.919 4.781 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -12.799 0.416 3.924 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.066 0.092 4.843 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -13.749 0.278 2.946 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -14.878 -0.128 3.220 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.344 0.631 1.538 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.284 1.717 1.504 0.00 0.00 +0.041 C ENDBRANCH 43 52 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8