REMARK Name = BDB043836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.375 -1.176 -2.444 0.00 0.00 +0.179 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.134 -1.087 -2.322 0.00 0.00 -0.270 N ATOM 3 C LIG 1 1.805 -2.142 -1.675 0.00 0.00 +0.216 A ATOM 4 C LIG 1 2.053 -2.200 -0.350 0.00 0.00 +0.084 A ATOM 5 N LIG 1 1.888 -1.078 0.426 0.00 0.00 -0.320 N ATOM 6 H LIG 1 1.509 -1.177 1.359 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 2.373 0.157 0.105 0.00 0.00 +0.270 A ATOM 8 O LIG 1 2.068 1.212 0.651 0.00 0.00 -0.266 OA ATOM 9 C LIG 1 3.741 0.373 -0.681 0.00 0.00 +0.096 A ATOM 10 C LIG 1 3.871 0.477 -2.014 0.00 0.00 +0.033 A ATOM 11 C LIG 1 3.038 0.320 -3.049 0.00 0.00 +0.067 A ATOM 12 C LIG 1 1.821 -0.229 -3.184 0.00 0.00 +0.196 A BRANCH 9 13 ATOM 13 N LIG 1 4.832 0.654 0.175 0.00 0.00 -0.292 N ATOM 14 H LIG 1 4.560 0.492 1.143 0.00 0.00 +0.151 HD BRANCH 13 15 ATOM 15 C LIG 1 5.521 1.918 0.162 0.00 0.00 +0.345 C BRANCH 15 16 ATOM 16 O LIG 1 4.582 2.951 0.341 0.00 0.00 -0.352 OA ATOM 17 H LIG 1 3.776 2.503 0.650 0.00 0.00 +0.214 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 O LIG 1 6.410 1.935 1.260 0.00 0.00 -0.331 OA BRANCH 18 19 ATOM 19 C LIG 1 7.648 1.290 0.970 0.00 0.00 +0.200 C BRANCH 19 20 ATOM 20 C LIG 1 8.565 2.144 0.125 0.00 0.00 -0.022 A ATOM 21 C LIG 1 8.681 3.522 0.355 0.00 0.00 +0.006 A ATOM 22 C LIG 1 9.537 4.301 -0.426 0.00 0.00 +0.000 A ATOM 23 C LIG 1 10.292 3.709 -1.436 0.00 0.00 +0.000 A ATOM 24 C LIG 1 10.197 2.337 -1.663 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.340 1.557 -0.886 0.00 0.00 +0.006 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 3 26 ATOM 26 O LIG 1 2.122 -3.231 -2.454 0.00 0.00 -0.492 OA ATOM 27 H LIG 1 1.771 -3.042 -3.343 0.00 0.00 +0.294 HD ENDBRANCH 3 26 BRANCH 12 28 ATOM 28 O LIG 1 1.151 0.022 -4.376 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 1.613 0.726 -4.859 0.00 0.00 +0.294 HD ENDBRANCH 12 28 BRANCH 4 30 ATOM 30 C LIG 1 2.470 -3.468 0.366 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 1.561 -3.851 1.516 0.00 0.00 -0.041 A ATOM 32 C LIG 1 0.223 -4.197 1.281 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -0.610 -4.563 2.340 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -0.114 -4.592 3.641 0.00 0.00 +0.000 A ATOM 35 C LIG 1 1.214 -4.248 3.888 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.048 -3.879 2.831 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 4 30 ENDBRANCH 1 2 BRANCH 1 39 ATOM 37 N LIG 1 -0.866 0.092 -0.382 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -0.415 0.844 -0.895 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -1.060 -1.098 -1.054 0.00 0.00 +0.237 C ATOM 40 O LIG 1 -1.770 -1.994 -0.599 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -1.735 0.498 0.728 0.00 0.00 +0.163 C BRANCH 41 44 ATOM 42 N LIG 1 -3.960 1.581 0.822 0.00 0.00 -0.302 N ATOM 43 H LIG 1 -3.977 1.286 1.795 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -2.773 1.477 0.131 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -2.556 2.106 -0.907 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -5.030 2.477 0.396 0.00 0.00 +0.159 C BRANCH 46 50 ATOM 47 C LIG 1 -6.130 5.866 1.764 0.00 0.00 +0.128 C ATOM 48 N LIG 1 -5.821 4.741 0.921 0.00 0.00 -0.317 N ATOM 49 H LIG 1 -6.049 4.789 -0.064 0.00 0.00 +0.148 HD ATOM 50 C LIG 1 -5.237 3.599 1.435 0.00 0.00 +0.233 C ATOM 51 O LIG 1 -4.974 3.470 2.629 0.00 0.00 -0.274 OA ENDBRANCH 46 50 BRANCH 46 52 ATOM 52 C LIG 1 -6.347 1.698 0.211 0.00 0.00 +0.034 C BRANCH 52 53 ATOM 53 C LIG 1 -6.928 1.817 -1.213 0.00 0.00 -0.015 C ATOM 54 C LIG 1 -6.060 1.095 -2.246 0.00 0.00 +0.007 C ATOM 55 C LIG 1 -8.348 1.249 -1.248 0.00 0.00 +0.007 C ENDBRANCH 52 53 ENDBRANCH 46 52 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 56 ATOM 56 C LIG 1 -0.917 1.152 1.847 0.00 0.00 +0.069 C BRANCH 56 57 ATOM 57 C LIG 1 -1.686 1.345 3.115 0.00 0.00 -0.020 A ATOM 58 C LIG 1 -2.121 0.328 4.025 0.00 0.00 +0.003 A ATOM 59 C LIG 1 -2.861 0.955 5.027 0.00 0.00 +0.047 A ATOM 60 C LIG 1 -3.464 0.252 6.077 0.00 0.00 +0.026 A ATOM 61 C LIG 1 -3.304 -1.136 6.102 0.00 0.00 +0.002 A ATOM 62 C LIG 1 -2.569 -1.791 5.117 0.00 0.00 +0.001 A ATOM 63 N LIG 1 -2.861 2.302 4.748 0.00 0.00 -0.360 N ATOM 64 H LIG 1 -3.356 3.002 5.282 0.00 0.00 +0.165 HD ATOM 65 C LIG 1 -1.973 -1.073 4.074 0.00 0.00 +0.010 A ATOM 66 C LIG 1 -2.134 2.549 3.616 0.00 0.00 +0.087 A ENDBRANCH 56 57 ENDBRANCH 41 56 ENDBRANCH 37 41 ENDBRANCH 1 39 BRANCH 1 67 ATOM 67 C LIG 1 -0.873 -2.428 -3.202 0.00 0.00 +0.035 C BRANCH 67 68 ATOM 68 C LIG 1 -0.610 -2.397 -4.714 0.00 0.00 +0.004 C BRANCH 68 69 ATOM 69 C LIG 1 -1.121 -3.653 -5.433 0.00 0.00 +0.015 C BRANCH 69 70 ATOM 70 C LIG 1 -0.036 -4.708 -5.678 0.00 0.00 +0.077 C BRANCH 70 71 ATOM 71 N LIG 1 0.594 -5.149 -4.441 0.00 0.00 -0.330 NA ATOM 72 H LIG 1 -0.112 -5.533 -3.812 0.00 0.00 +0.118 HD ATOM 73 H LIG 1 1.239 -5.915 -4.637 0.00 0.00 +0.118 HD ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 1 67 TORSDOF 25