REMARK Name = BDB053244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.054 0.651 -0.345 0.00 0.00 +0.083 A ATOM 2 N LIG 1 0.746 0.962 -1.413 0.00 0.00 -0.135 NA ATOM 3 N LIG 1 1.243 -0.164 -1.900 0.00 0.00 -0.065 NA ATOM 4 N LIG 1 0.776 -1.171 -1.144 0.00 0.00 -0.251 N ATOM 5 C LIG 1 -0.050 -0.715 -0.162 0.00 0.00 +0.133 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 1.159 -2.533 -1.435 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 C LIG 1 2.338 -3.037 -0.598 0.00 0.00 +0.025 C BRANCH 7 8 ATOM 8 C LIG 1 3.624 -2.228 -0.799 0.00 0.00 +0.025 C BRANCH 8 9 ATOM 9 C LIG 1 4.825 -2.907 -0.137 0.00 0.00 +0.145 C BRANCH 9 10 ATOM 10 N LIG 1 5.996 -2.058 -0.102 0.00 0.00 -0.251 N ATOM 11 N LIG 1 6.521 -1.566 -1.234 0.00 0.00 -0.065 NA ATOM 12 N LIG 1 7.541 -0.791 -0.897 0.00 0.00 -0.132 NA ATOM 13 C LIG 1 7.676 -0.819 0.475 0.00 0.00 +0.107 A ATOM 14 C LIG 1 6.699 -1.651 0.990 0.00 0.00 +0.135 A BRANCH 13 15 ATOM 15 C LIG 1 8.752 -0.040 1.176 0.00 0.00 +0.155 C BRANCH 15 16 ATOM 16 C LIG 1 8.061 0.842 2.203 0.00 0.00 -0.021 A ATOM 17 C LIG 1 8.455 0.766 3.550 0.00 0.00 +0.006 A ATOM 18 C LIG 1 7.862 1.578 4.519 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.874 2.488 4.154 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.477 2.589 2.822 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.066 1.776 1.853 0.00 0.00 +0.006 A ENDBRANCH 15 16 BRANCH 15 22 ATOM 22 N LIG 1 9.489 0.774 0.232 0.00 0.00 -0.301 N ATOM 23 H LIG 1 8.936 1.413 -0.320 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 10.740 0.421 -0.217 0.00 0.00 +0.234 C ATOM 25 O LIG 1 11.382 -0.505 0.278 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 11.302 1.353 -1.313 0.00 0.00 +0.162 C ATOM 27 N LIG 1 12.639 0.936 -1.770 0.00 0.00 -0.285 N ATOM 28 C LIG 1 12.713 1.198 -3.204 0.00 0.00 +0.077 C ATOM 29 C LIG 1 13.755 0.399 -3.996 0.00 0.00 +0.022 C ATOM 30 C LIG 1 15.200 0.702 -3.597 0.00 0.00 +0.002 C ATOM 31 C LIG 1 15.825 -0.351 -2.681 0.00 0.00 +0.002 C ATOM 32 C LIG 1 14.993 -0.789 -1.475 0.00 0.00 +0.032 C ATOM 33 C LIG 1 14.675 0.333 -0.485 0.00 0.00 +0.159 C ATOM 34 C LIG 1 11.302 0.870 -3.683 0.00 0.00 +0.025 C ATOM 35 C LIG 1 13.701 1.416 -0.995 0.00 0.00 +0.237 C ATOM 36 O LIG 1 13.739 2.581 -0.593 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 10.424 1.419 -2.569 0.00 0.00 +0.034 C BRANCH 33 38 ATOM 38 N LIG 1 14.064 -0.228 0.718 0.00 0.00 -0.303 N ATOM 39 H LIG 1 13.063 -0.430 0.672 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 14.800 -0.800 1.726 0.00 0.00 +0.230 C ATOM 41 O LIG 1 16.029 -0.794 1.747 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 13.944 -1.435 2.844 0.00 0.00 +0.137 C ATOM 43 C LIG 1 13.459 -0.335 3.784 0.00 0.00 +0.034 C BRANCH 42 44 ATOM 44 N LIG 1 14.736 -2.418 3.620 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 15.668 -2.009 3.743 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 14.888 -3.675 2.888 0.00 0.00 +0.101 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 33 38 ENDBRANCH 24 26 ENDBRANCH 15 22 ENDBRANCH 13 15 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 BRANCH 1 47 ATOM 47 C LIG 1 -0.754 1.725 0.401 0.00 0.00 +0.059 C BRANCH 47 48 ATOM 48 C LIG 1 -1.926 2.330 -0.380 0.00 0.00 +0.008 C BRANCH 48 49 ATOM 49 C LIG 1 -3.162 1.426 -0.481 0.00 0.00 +0.024 C BRANCH 49 50 ATOM 50 C LIG 1 -3.900 1.289 0.852 0.00 0.00 +0.145 C BRANCH 50 54 ATOM 51 C LIG 1 -7.163 -0.130 0.389 0.00 0.00 +0.107 A ATOM 52 N LIG 1 -6.447 -1.147 0.977 0.00 0.00 -0.132 NA ATOM 53 N LIG 1 -5.205 -0.725 1.176 0.00 0.00 -0.065 NA ATOM 54 N LIG 1 -5.131 0.536 0.729 0.00 0.00 -0.251 N ATOM 55 C LIG 1 -6.329 0.963 0.237 0.00 0.00 +0.135 A BRANCH 51 56 ATOM 56 C LIG 1 -8.607 -0.328 0.035 0.00 0.00 +0.155 C BRANCH 56 57 ATOM 57 C LIG 1 -8.642 -0.402 -1.484 0.00 0.00 -0.021 A ATOM 58 C LIG 1 -8.255 -1.599 -2.120 0.00 0.00 +0.006 A ATOM 59 C LIG 1 -8.272 -1.711 -3.512 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -8.670 -0.631 -4.294 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -9.054 0.562 -3.686 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -9.040 0.678 -2.293 0.00 0.00 +0.006 A ENDBRANCH 56 57 BRANCH 56 64 ATOM 63 C LIG 1 -10.743 0.648 0.798 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -9.386 0.761 0.598 0.00 0.00 -0.301 N ATOM 65 H LIG 1 -8.960 1.676 0.608 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -11.369 -0.394 0.616 0.00 0.00 -0.274 OA BRANCH 63 77 ATOM 67 C LIG 1 -14.452 1.044 -0.663 0.00 0.00 +0.159 C ATOM 68 C LIG 1 -13.404 2.139 -0.059 0.00 0.00 +0.237 C ATOM 69 O LIG 1 -13.070 3.135 -0.706 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 -12.865 1.907 1.252 0.00 0.00 -0.285 N ATOM 71 C LIG 1 -13.381 2.729 2.433 0.00 0.00 +0.077 C ATOM 72 C LIG 1 -12.114 3.216 3.153 0.00 0.00 +0.025 C ATOM 73 C LIG 1 -11.053 2.212 2.744 0.00 0.00 +0.034 C ATOM 74 C LIG 1 -14.347 1.967 3.465 0.00 0.00 +0.022 C ATOM 75 C LIG 1 -15.758 1.495 2.910 0.00 0.00 +0.002 C ATOM 76 C LIG 1 -15.413 1.148 1.511 0.00 0.00 +0.002 C ATOM 77 C LIG 1 -11.401 1.950 1.286 0.00 0.00 +0.162 C ATOM 78 C LIG 1 -15.828 0.861 0.118 0.00 0.00 +0.032 C BRANCH 67 80 ATOM 79 C LIG 1 -14.115 -1.218 -1.632 0.00 0.00 +0.230 C ATOM 80 N LIG 1 -13.751 -0.235 -0.745 0.00 0.00 -0.303 N ATOM 81 H LIG 1 -12.970 -0.408 -0.107 0.00 0.00 +0.149 HD ATOM 82 O LIG 1 -15.035 -1.081 -2.438 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C LIG 1 -13.259 -2.500 -1.550 0.00 0.00 +0.137 C ATOM 84 C LIG 1 -12.053 -2.338 -2.468 0.00 0.00 +0.034 C BRANCH 83 86 ATOM 85 C LIG 1 -15.040 -4.048 -0.976 0.00 0.00 +0.101 C ATOM 86 N LIG 1 -14.039 -3.686 -1.973 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 -14.525 -3.427 -2.837 0.00 0.00 +0.122 HD ENDBRANCH 83 86 ENDBRANCH 79 83 ENDBRANCH 67 80 ENDBRANCH 63 77 ENDBRANCH 56 64 ENDBRANCH 51 56 ENDBRANCH 50 54 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 24