REMARK Name = BDB064798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.965 0.946 -1.205 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.041 -0.240 -0.352 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.149 0.801 -0.267 0.00 0.00 -0.300 N ATOM 4 H LIG 1 -0.119 1.372 0.569 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.017 -1.069 -1.266 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.079 -0.304 0.789 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -4.340 -0.536 -0.163 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.193 -1.123 0.324 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -2.918 -2.006 -0.090 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -4.583 0.665 -0.053 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.316 -1.502 -0.865 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 -7.613 -1.030 -0.078 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -6.604 -0.816 -0.997 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -6.536 0.119 -1.388 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -7.555 -1.885 0.805 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -8.848 -0.130 -0.273 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 -11.219 -0.164 0.350 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -9.945 -0.643 0.552 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -9.689 -1.085 1.433 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -11.489 0.464 -0.678 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -12.216 -0.377 1.516 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C LIG 1 -13.343 1.794 1.324 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -13.414 0.414 1.236 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -14.032 0.046 0.523 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -12.341 2.359 1.771 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -14.599 2.588 0.873 0.00 0.00 +0.159 C BRANCH 26 29 ATOM 27 C LIG 1 -14.144 6.346 1.187 0.00 0.00 +0.109 C ATOM 28 C LIG 1 -14.824 5.012 1.339 0.00 0.00 +0.211 C ATOM 29 N LIG 1 -14.171 3.979 0.710 0.00 0.00 -0.304 N ATOM 30 H LIG 1 -13.181 4.111 0.533 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 -15.863 4.883 1.977 0.00 0.00 -0.276 OA ENDBRANCH 26 29 BRANCH 26 32 ATOM 32 C LIG 1 -15.234 2.037 -0.416 0.00 0.00 +0.032 C BRANCH 32 33 ATOM 33 C LIG 1 -16.323 2.939 -1.002 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 -17.242 2.249 -2.019 0.00 0.00 +0.015 C BRANCH 34 35 ATOM 35 C LIG 1 -16.550 1.725 -3.278 0.00 0.00 +0.077 C BRANCH 35 36 ATOM 36 N LIG 1 -15.833 0.472 -3.045 0.00 0.00 -0.330 NA ATOM 37 H LIG 1 -15.406 0.174 -3.925 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 -16.508 -0.252 -2.809 0.00 0.00 +0.118 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 39 ATOM 39 C LIG 1 -12.558 -1.859 1.716 0.00 0.00 +0.034 C BRANCH 39 40 ATOM 40 C LIG 1 -13.015 -2.220 3.147 0.00 0.00 -0.015 C ATOM 41 C LIG 1 -13.302 -3.718 3.232 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -14.246 -1.437 3.607 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 21 39 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 43 ATOM 43 C LIG 1 -8.554 1.318 0.102 0.00 0.00 +0.152 C BRANCH 43 44 ATOM 44 C LIG 1 -8.657 2.244 -1.078 0.00 0.00 +0.307 C ATOM 45 O LIG 1 -7.776 3.045 -1.371 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -9.819 2.188 -1.759 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -10.523 1.597 -1.386 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 16 43 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 48 ATOM 48 C LIG 1 -4.779 -1.907 -2.242 0.00 0.00 +0.043 C BRANCH 48 49 ATOM 49 C LIG 1 -5.673 -2.948 -2.915 0.00 0.00 +0.123 C BRANCH 49 50 ATOM 50 C LIG 1 -5.130 -3.357 -4.266 0.00 0.00 +0.305 C ATOM 51 O LIG 1 -4.174 -2.850 -4.821 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 O LIG 1 -5.845 -4.366 -4.820 0.00 0.00 -0.481 OA ATOM 53 H LIG 1 -6.598 -4.672 -4.276 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 11 48 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 54 ATOM 54 C LIG 1 -1.447 -0.887 2.053 0.00 0.00 +0.043 C BRANCH 54 55 ATOM 55 C LIG 1 -2.416 -0.857 3.239 0.00 0.00 +0.123 C BRANCH 55 56 ATOM 56 C LIG 1 -1.784 -1.424 4.479 0.00 0.00 +0.305 C ATOM 57 O LIG 1 -0.608 -1.688 4.654 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 -2.691 -1.623 5.457 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 -2.171 -1.999 6.199 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 6 54 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 60 ATOM 60 C LIG 1 2.234 0.444 -0.467 0.00 0.00 +0.236 C ATOM 61 N LIG 1 3.373 1.209 -0.587 0.00 0.00 -0.305 N ATOM 62 H LIG 1 3.209 2.207 -0.691 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 2.246 -0.609 0.180 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 4.567 0.871 0.174 0.00 0.00 +0.200 C BRANCH 64 65 ATOM 65 C LIG 1 5.306 -0.318 -0.438 0.00 0.00 +0.231 C ATOM 66 N LIG 1 4.841 -1.547 -0.025 0.00 0.00 -0.303 N ATOM 67 H LIG 1 3.915 -1.543 0.408 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 6.213 -0.180 -1.256 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 5.330 -2.842 -0.512 0.00 0.00 +0.159 C BRANCH 69 70 ATOM 70 C LIG 1 6.741 -3.180 0.042 0.00 0.00 +0.234 C ATOM 71 N LIG 1 7.723 -2.251 -0.195 0.00 0.00 -0.302 N ATOM 72 H LIG 1 7.492 -1.385 -0.691 0.00 0.00 +0.150 HD ATOM 73 O LIG 1 6.981 -4.252 0.601 0.00 0.00 -0.274 OA BRANCH 71 74 ATOM 74 C LIG 1 9.126 -2.482 0.152 0.00 0.00 +0.159 C BRANCH 74 75 ATOM 75 C LIG 1 9.814 -1.127 0.408 0.00 0.00 +0.234 C ATOM 76 N LIG 1 11.091 -1.219 0.909 0.00 0.00 -0.302 N ATOM 77 H LIG 1 11.535 -2.129 1.041 0.00 0.00 +0.150 HD ATOM 78 O LIG 1 9.271 -0.046 0.209 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 C LIG 1 11.964 -0.047 1.026 0.00 0.00 +0.163 C BRANCH 79 80 ATOM 80 C LIG 1 13.410 -0.582 1.109 0.00 0.00 +0.234 C ATOM 81 N LIG 1 14.368 0.294 0.646 0.00 0.00 -0.302 N ATOM 82 H LIG 1 14.145 1.282 0.691 0.00 0.00 +0.150 HD ATOM 83 O LIG 1 13.677 -1.706 1.533 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 C LIG 1 15.780 -0.064 0.608 0.00 0.00 +0.159 C BRANCH 84 85 ATOM 85 C LIG 1 16.492 0.309 1.926 0.00 0.00 +0.231 C ATOM 86 O LIG 1 15.994 0.995 2.813 0.00 0.00 -0.274 OA ATOM 87 N LIG 1 17.771 -0.155 2.064 0.00 0.00 -0.328 N ATOM 88 H LIG 1 18.100 -0.951 1.530 0.00 0.00 +0.145 HD ATOM 89 H LIG 1 18.210 0.028 2.955 0.00 0.00 +0.145 HD ENDBRANCH 84 85 BRANCH 84 90 ATOM 90 C LIG 1 16.466 0.510 -0.647 0.00 0.00 +0.034 C BRANCH 90 91 ATOM 91 C LIG 1 16.211 1.996 -0.982 0.00 0.00 -0.015 C ATOM 92 C LIG 1 16.805 2.320 -2.355 0.00 0.00 +0.007 C ATOM 93 C LIG 1 16.779 2.954 0.063 0.00 0.00 +0.007 C ENDBRANCH 90 91 ENDBRANCH 84 90 ENDBRANCH 81 84 ENDBRANCH 79 80 BRANCH 79 94 ATOM 94 C LIG 1 11.622 0.830 2.241 0.00 0.00 +0.067 C BRANCH 94 95 ATOM 95 C LIG 1 12.168 2.235 2.115 0.00 0.00 -0.045 A ATOM 96 C LIG 1 11.641 3.115 1.161 0.00 0.00 +0.004 A ATOM 97 C LIG 1 12.180 4.394 1.005 0.00 0.00 +0.000 A ATOM 98 C LIG 1 13.245 4.806 1.806 0.00 0.00 +0.000 A ATOM 99 C LIG 1 13.764 3.941 2.766 0.00 0.00 +0.000 A ATOM 100 C LIG 1 13.224 2.664 2.925 0.00 0.00 +0.004 A ENDBRANCH 94 95 ENDBRANCH 79 94 ENDBRANCH 76 79 ENDBRANCH 74 75 BRANCH 74 101 ATOM 101 C LIG 1 9.810 -3.299 -0.964 0.00 0.00 +0.041 C BRANCH 101 102 ATOM 102 C LIG 1 10.310 -4.674 -0.508 0.00 0.00 +0.098 C BRANCH 102 103 ATOM 103 C LIG 1 11.645 -4.606 0.194 0.00 0.00 +0.211 C ATOM 104 O LIG 1 12.704 -4.969 -0.295 0.00 0.00 -0.276 OA ATOM 105 N LIG 1 11.620 -4.076 1.454 0.00 0.00 -0.329 N ATOM 106 H LIG 1 12.515 -4.116 1.936 0.00 0.00 +0.145 HD ATOM 107 H LIG 1 10.827 -4.286 2.055 0.00 0.00 +0.145 HD ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 74 101 ENDBRANCH 71 74 ENDBRANCH 69 70 BRANCH 69 108 ATOM 108 C LIG 1 5.278 -2.995 -2.042 0.00 0.00 +0.043 C BRANCH 108 109 ATOM 109 C LIG 1 3.855 -2.889 -2.611 0.00 0.00 +0.123 C BRANCH 109 110 ATOM 110 C LIG 1 3.019 -4.107 -2.289 0.00 0.00 +0.305 C ATOM 111 O LIG 1 3.472 -5.180 -1.928 0.00 0.00 -0.251 OA BRANCH 110 112 ATOM 112 O LIG 1 1.695 -3.909 -2.478 0.00 0.00 -0.481 OA ATOM 113 H LIG 1 1.440 -2.999 -2.725 0.00 0.00 +0.295 HD ENDBRANCH 110 112 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 69 108 ENDBRANCH 66 69 ENDBRANCH 64 65 ENDBRANCH 61 64 ENDBRANCH 1 60 BRANCH 1 114 ATOM 114 C LIG 1 1.044 2.381 -1.762 0.00 0.00 +0.141 C ATOM 115 C LIG 1 -0.243 2.793 -2.473 0.00 0.00 +0.040 C BRANCH 114 116 ATOM 116 O LIG 1 1.318 3.301 -0.699 0.00 0.00 -0.390 OA ATOM 117 H LIG 1 1.141 4.201 -1.030 0.00 0.00 +0.210 HD ENDBRANCH 114 116 ENDBRANCH 1 114 TORSDOF 53