REMARK Name = BDB051336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.443 -0.833 -0.332 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.635 -1.501 0.571 0.00 0.00 -0.284 N ATOM 3 O LIG 1 -2.303 0.382 -0.530 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.629 -2.940 0.831 0.00 0.00 +0.182 C BRANCH 4 5 ATOM 5 C LIG 1 -0.809 -3.699 -0.144 0.00 0.00 +0.122 A ATOM 6 O LIG 1 -1.487 -4.418 -1.087 0.00 0.00 -0.466 OA ATOM 7 C LIG 1 -0.556 -5.058 -1.843 0.00 0.00 +0.195 A ATOM 8 C LIG 1 0.710 -4.767 -1.400 0.00 0.00 +0.041 A ATOM 9 C LIG 1 0.548 -3.907 -0.288 0.00 0.00 +0.046 A ENDBRANCH 4 5 ENDBRANCH 2 4 BRANCH 2 10 ATOM 10 C LIG 1 -0.598 -0.693 1.232 0.00 0.00 +0.204 C BRANCH 10 11 ATOM 11 C LIG 1 0.650 -0.466 0.353 0.00 0.00 +0.234 C ATOM 12 N LIG 1 1.721 0.217 0.920 0.00 0.00 -0.284 N ATOM 13 O LIG 1 0.703 -0.865 -0.814 0.00 0.00 -0.274 OA BRANCH 12 14 ATOM 14 C LIG 1 1.720 0.830 2.247 0.00 0.00 +0.182 C BRANCH 14 15 ATOM 15 C LIG 1 2.391 -0.029 3.255 0.00 0.00 +0.122 A ATOM 16 O LIG 1 1.592 -0.855 3.992 0.00 0.00 -0.466 OA ATOM 17 C LIG 1 2.404 -1.539 4.839 0.00 0.00 +0.195 A ATOM 18 C LIG 1 3.714 -1.154 4.671 0.00 0.00 +0.041 A ATOM 19 C LIG 1 3.707 -0.170 3.652 0.00 0.00 +0.046 A ENDBRANCH 14 15 ENDBRANCH 12 14 BRANCH 12 20 ATOM 20 C LIG 1 2.966 0.255 0.148 0.00 0.00 +0.204 C BRANCH 20 21 ATOM 21 C LIG 1 3.804 -1.038 0.287 0.00 0.00 +0.234 C ATOM 22 N LIG 1 5.052 -1.052 -0.339 0.00 0.00 -0.288 N ATOM 23 O LIG 1 3.396 -2.011 0.930 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 5.564 0.047 -1.162 0.00 0.00 +0.204 C BRANCH 24 25 ATOM 25 C LIG 1 6.311 1.115 -0.340 0.00 0.00 +0.233 C ATOM 26 N LIG 1 6.730 2.264 -1.017 0.00 0.00 -0.291 N ATOM 27 O LIG 1 6.541 0.953 0.860 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 7.318 3.348 -0.229 0.00 0.00 +0.111 C BRANCH 28 29 ATOM 29 C LIG 1 8.818 3.140 0.050 0.00 0.00 +0.000 C ATOM 30 C LIG 1 9.318 4.208 1.027 0.00 0.00 +0.009 C ATOM 31 C LIG 1 9.651 3.183 -1.233 0.00 0.00 +0.009 C ENDBRANCH 28 29 ENDBRANCH 26 28 BRANCH 26 32 ATOM 32 C LIG 1 6.366 2.568 -2.405 0.00 0.00 +0.203 C BRANCH 32 33 ATOM 33 C LIG 1 4.985 3.232 -2.486 0.00 0.00 +0.228 C ATOM 34 O LIG 1 4.119 3.116 -1.626 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 4.734 3.919 -3.638 0.00 0.00 -0.328 N ATOM 36 H LIG 1 3.850 4.417 -3.671 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 5.472 4.255 -4.245 0.00 0.00 +0.145 HD ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 24 25 ENDBRANCH 22 24 BRANCH 22 38 ATOM 38 C LIG 1 5.945 -2.169 -0.079 0.00 0.00 +0.135 C BRANCH 38 39 ATOM 39 C LIG 1 5.865 -3.128 -1.231 0.00 0.00 -0.016 C ATOM 40 C LIG 1 5.192 -4.285 -1.197 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 22 38 ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 1 41 ATOM 41 C LIG 1 -3.467 -1.576 -1.204 0.00 0.00 +0.204 C BRANCH 41 43 ATOM 42 C LIG 1 -5.350 -2.363 0.291 0.00 0.00 +0.234 C ATOM 43 N LIG 1 -4.382 -2.607 -0.687 0.00 0.00 -0.284 N ATOM 44 O LIG 1 -6.318 -3.117 0.450 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -4.712 -3.676 -1.635 0.00 0.00 +0.182 C BRANCH 45 46 ATOM 46 C LIG 1 -5.676 -3.179 -2.660 0.00 0.00 +0.122 A ATOM 47 O LIG 1 -5.162 -2.453 -3.697 0.00 0.00 -0.466 OA ATOM 48 C LIG 1 -6.207 -2.087 -4.480 0.00 0.00 +0.195 A ATOM 49 C LIG 1 -7.387 -2.585 -3.977 0.00 0.00 +0.041 A ATOM 50 C LIG 1 -7.046 -3.283 -2.795 0.00 0.00 +0.046 A ENDBRANCH 45 46 ENDBRANCH 43 45 BRANCH 42 51 ATOM 51 C LIG 1 -5.180 -1.181 1.254 0.00 0.00 +0.203 C BRANCH 51 53 ATOM 52 C LIG 1 -4.564 1.168 1.355 0.00 0.00 +0.230 C ATOM 53 N LIG 1 -5.286 0.170 0.695 0.00 0.00 -0.291 N ATOM 54 O LIG 1 -3.868 0.907 2.344 0.00 0.00 -0.274 OA BRANCH 53 55 ATOM 55 C LIG 1 -6.359 0.435 -0.277 0.00 0.00 +0.111 C BRANCH 55 56 ATOM 56 C LIG 1 -7.780 0.369 0.318 0.00 0.00 +0.000 C ATOM 57 C LIG 1 -8.028 1.440 1.380 0.00 0.00 +0.009 C ATOM 58 C LIG 1 -8.814 0.501 -0.802 0.00 0.00 +0.009 C ENDBRANCH 55 56 ENDBRANCH 53 55 BRANCH 52 59 ATOM 59 C LIG 1 -4.622 2.603 0.795 0.00 0.00 +0.178 C BRANCH 59 60 ATOM 60 N LIG 1 -3.970 3.565 1.716 0.00 0.00 -0.298 NA ATOM 61 H LIG 1 -3.128 3.094 2.054 0.00 0.00 +0.123 HD BRANCH 60 62 ATOM 62 C LIG 1 -4.798 3.861 2.886 0.00 0.00 +0.171 C BRANCH 62 64 ATOM 63 C LIG 1 -6.815 5.502 2.268 0.00 0.00 +0.005 C ATOM 64 C LIG 1 -5.908 4.763 2.543 0.00 0.00 -0.090 C ENDBRANCH 62 64 ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 52 59 ENDBRANCH 51 53 ENDBRANCH 42 51 ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 28