REMARK Name = BDB050420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.607 1.549 -1.423 0.00 0.00 +0.106 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.629 0.768 -2.191 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.522 1.060 -3.154 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.511 0.259 -1.593 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.692 0.326 -0.379 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 1.530 -0.366 -2.592 0.00 0.00 +0.169 C BRANCH 6 7 ATOM 7 N LIG 1 2.875 -0.392 -1.992 0.00 0.00 -0.272 N ATOM 8 C LIG 1 3.316 -1.280 -0.999 0.00 0.00 +0.306 C ATOM 9 O LIG 1 2.805 -2.333 -0.661 0.00 0.00 -0.252 OA ATOM 10 N LIG 1 4.518 -0.771 -0.483 0.00 0.00 -0.278 N ATOM 11 C LIG 1 4.960 0.353 -1.271 0.00 0.00 +0.129 C ATOM 12 C LIG 1 3.678 0.813 -1.941 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 13 C LIG 1 5.413 -1.625 0.280 0.00 0.00 +0.164 C BRANCH 13 14 ATOM 14 C LIG 1 6.530 -0.895 0.991 0.00 0.00 +0.059 A ATOM 15 N LIG 1 6.273 -0.407 2.232 0.00 0.00 -0.252 NA ATOM 16 C LIG 1 7.250 0.270 2.886 0.00 0.00 +0.073 A ATOM 17 C LIG 1 8.500 0.489 2.306 0.00 0.00 +0.026 A ATOM 18 C LIG 1 8.755 -0.007 1.032 0.00 0.00 +0.004 A ATOM 19 C LIG 1 7.760 -0.710 0.363 0.00 0.00 +0.025 A BRANCH 16 20 ATOM 20 C LIG 1 6.945 0.811 4.285 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.695 2.320 4.228 0.00 0.00 +0.048 C ATOM 22 C LIG 1 5.747 0.108 4.938 0.00 0.00 +0.048 C BRANCH 20 23 ATOM 23 O LIG 1 8.073 0.588 5.149 0.00 0.00 -0.383 OA ATOM 24 H LIG 1 8.267 -0.365 5.100 0.00 0.00 +0.211 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 6 7 BRANCH 6 25 ATOM 25 C LIG 1 1.043 -1.674 -3.323 0.00 0.00 -0.011 C ATOM 26 C LIG 1 0.161 -1.298 -4.543 0.00 0.00 +0.013 C ATOM 27 C LIG 1 0.192 -2.588 -2.423 0.00 0.00 +0.013 C ATOM 28 C LIG 1 2.231 -2.480 -3.895 0.00 0.00 +0.013 C ENDBRANCH 6 25 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 -3.042 1.317 -1.967 0.00 0.00 +0.137 C BRANCH 29 30 ATOM 30 O LIG 1 -3.097 1.571 -3.380 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -2.574 0.877 -3.818 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -3.582 -0.109 -1.749 0.00 0.00 +0.055 C BRANCH 32 33 ATOM 33 C LIG 1 -3.666 -0.628 -0.299 0.00 0.00 +0.080 C BRANCH 33 35 ATOM 34 C LIG 1 -3.651 -2.900 0.704 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -3.994 -2.059 -0.337 0.00 0.00 -0.311 N ATOM 36 H LIG 1 -4.318 -2.466 -1.208 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -3.151 -2.494 1.752 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -3.955 -4.396 0.454 0.00 0.00 +0.167 C BRANCH 38 39 ATOM 39 C LIG 1 -5.290 -4.868 1.106 0.00 0.00 -0.011 C ATOM 40 C LIG 1 -6.475 -4.063 0.536 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -5.521 -6.356 0.760 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -5.290 -4.721 2.639 0.00 0.00 +0.013 C ENDBRANCH 38 39 BRANCH 38 44 ATOM 43 C LIG 1 -1.708 -5.302 0.136 0.00 0.00 +0.401 C ATOM 44 N LIG 1 -2.794 -5.128 0.943 0.00 0.00 -0.269 N ATOM 45 H LIG 1 -2.533 -4.996 1.913 0.00 0.00 +0.153 HD ATOM 46 O LIG 1 -1.701 -5.141 -1.075 0.00 0.00 -0.226 OA BRANCH 43 48 ATOM 47 C LIG 1 0.577 -5.792 0.171 0.00 0.00 +0.282 C ATOM 48 O LIG 1 -0.647 -5.654 0.897 0.00 0.00 -0.454 OA ENDBRANCH 43 48 ENDBRANCH 38 44 ENDBRANCH 34 38 ENDBRANCH 33 35 BRANCH 33 49 ATOM 49 C LIG 1 -4.706 0.121 0.572 0.00 0.00 +0.057 C BRANCH 49 50 ATOM 50 C LIG 1 -4.223 1.425 1.160 0.00 0.00 -0.046 A ATOM 51 C LIG 1 -4.868 2.628 0.864 0.00 0.00 +0.004 A ATOM 52 C LIG 1 -4.387 3.835 1.381 0.00 0.00 +0.010 A ATOM 53 C LIG 1 -3.265 3.882 2.228 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -2.648 2.659 2.542 0.00 0.00 +0.010 A ATOM 55 C LIG 1 -3.125 1.449 2.027 0.00 0.00 +0.004 A BRANCH 53 56 ATOM 56 C LIG 1 -2.769 5.173 2.748 0.00 0.00 +0.071 A ATOM 57 N LIG 1 -2.942 6.244 1.929 0.00 0.00 -0.255 NA ATOM 58 C LIG 1 -2.502 7.448 2.356 0.00 0.00 +0.111 A ATOM 59 C LIG 1 -1.894 7.656 3.581 0.00 0.00 +0.020 A ATOM 60 C LIG 1 -1.727 6.561 4.418 0.00 0.00 +0.004 A ATOM 61 C LIG 1 -2.168 5.307 4.001 0.00 0.00 +0.028 A ENDBRANCH 53 56 ENDBRANCH 49 50 ENDBRANCH 33 49 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 BRANCH 1 62 ATOM 62 C LIG 1 -1.214 3.050 -1.339 0.00 0.00 +0.060 C BRANCH 62 63 ATOM 63 C LIG 1 -0.567 3.641 -2.571 0.00 0.00 -0.046 A ATOM 64 C LIG 1 0.832 3.708 -2.665 0.00 0.00 +0.004 A ATOM 65 C LIG 1 1.444 4.224 -3.808 0.00 0.00 +0.000 A ATOM 66 C LIG 1 0.663 4.684 -4.866 0.00 0.00 +0.000 A ATOM 67 C LIG 1 -0.727 4.634 -4.779 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -1.339 4.119 -3.636 0.00 0.00 +0.004 A ENDBRANCH 62 63 ENDBRANCH 1 62 TORSDOF 22