REMARK Name = BDB045343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.784 2.886 0.747 0.00 0.00 -0.285 N ATOM 2 H LIG 1 0.125 3.494 0.276 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.391 2.376 1.972 0.00 0.00 +0.217 C ATOM 4 O LIG 1 0.998 1.548 2.643 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 6.955 -0.880 -0.241 0.00 0.00 +0.237 C ATOM 6 N LIG 1 6.262 0.267 -0.592 0.00 0.00 -0.284 N ATOM 7 C LIG 1 6.620 1.211 -1.672 0.00 0.00 +0.167 C ATOM 8 C LIG 1 5.362 1.613 -2.460 0.00 0.00 +0.067 C ATOM 9 C LIG 1 4.200 1.982 -1.571 0.00 0.00 -0.040 A ATOM 10 C LIG 1 4.151 1.536 -0.242 0.00 0.00 -0.025 A ATOM 11 C LIG 1 3.025 1.841 0.547 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.955 2.571 0.025 0.00 0.00 +0.034 A ATOM 13 C LIG 1 2.031 3.030 -1.294 0.00 0.00 +0.023 A ATOM 14 C LIG 1 3.138 2.728 -2.090 0.00 0.00 +0.006 A ATOM 15 C LIG 1 5.298 0.776 0.382 0.00 0.00 +0.144 C ATOM 16 O LIG 1 6.806 -1.410 0.869 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 7.375 2.470 -1.170 0.00 0.00 +0.234 C ATOM 18 N LIG 1 8.523 2.239 -0.443 0.00 0.00 -0.307 N ATOM 19 H LIG 1 8.940 1.308 -0.406 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 7.031 3.609 -1.485 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 9.368 3.352 -0.025 0.00 0.00 +0.103 C ATOM 22 C LIG 1 10.271 2.933 1.120 0.00 0.00 -0.024 A ATOM 23 C LIG 1 11.664 2.805 0.962 0.00 0.00 -0.042 A ATOM 24 C LIG 1 12.458 2.464 2.069 0.00 0.00 +0.004 A ATOM 25 C LIG 1 11.876 2.208 3.309 0.00 0.00 +0.000 A ATOM 26 C LIG 1 10.496 2.297 3.460 0.00 0.00 +0.000 A ATOM 27 C LIG 1 12.342 3.070 -0.358 0.00 0.00 +0.035 C ATOM 28 C LIG 1 11.377 3.093 -1.540 0.00 0.00 +0.007 C ATOM 29 C LIG 1 9.700 2.660 2.375 0.00 0.00 +0.006 A ATOM 30 C LIG 1 10.158 3.943 -1.208 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 7.869 -1.579 -1.283 0.00 0.00 +0.164 C BRANCH 31 33 ATOM 32 C LIG 1 10.029 -1.357 -0.127 0.00 0.00 +0.230 C ATOM 33 N LIG 1 8.979 -2.159 -0.517 0.00 0.00 -0.302 N ATOM 34 H LIG 1 8.687 -2.833 0.182 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 10.100 -0.178 -0.486 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 11.159 -2.046 0.690 0.00 0.00 +0.137 C ATOM 37 C LIG 1 10.703 -3.238 1.530 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 13.200 -1.213 1.713 0.00 0.00 +0.101 C ATOM 39 N LIG 1 11.758 -1.047 1.599 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 11.565 -0.109 1.228 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 7.128 -2.671 -2.123 0.00 0.00 -0.011 C ATOM 42 C LIG 1 6.487 -3.764 -1.246 0.00 0.00 +0.013 C ATOM 43 C LIG 1 8.137 -3.344 -3.080 0.00 0.00 +0.013 C ATOM 44 C LIG 1 6.019 -2.041 -2.988 0.00 0.00 +0.013 C ENDBRANCH 31 41 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 3 45 ATOM 45 C LIG 1 -0.932 2.967 2.444 0.00 0.00 +0.096 C BRANCH 45 46 ATOM 46 C LIG 1 -1.655 2.078 3.463 0.00 0.00 +0.018 C BRANCH 46 47 ATOM 47 C LIG 1 -2.158 0.759 2.868 0.00 0.00 +0.096 C BRANCH 47 48 ATOM 48 C LIG 1 -3.309 0.944 1.896 0.00 0.00 +0.213 C ATOM 49 N LIG 1 -3.588 -0.189 1.159 0.00 0.00 -0.311 N ATOM 50 H LIG 1 -2.862 -0.895 1.107 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -3.955 1.980 1.794 0.00 0.00 -0.276 OA BRANCH 49 52 ATOM 52 C LIG 1 -4.580 -0.154 0.098 0.00 0.00 +0.092 C ATOM 53 C LIG 1 -6.011 0.146 0.577 0.00 0.00 +0.131 C ATOM 54 N LIG 1 -6.893 -0.555 -0.355 0.00 0.00 -0.287 N ATOM 55 C LIG 1 -8.131 -0.099 -0.763 0.00 0.00 +0.237 C ATOM 56 O LIG 1 -8.668 -0.574 -1.772 0.00 0.00 -0.274 OA ATOM 57 C LIG 1 -6.110 -1.435 -1.242 0.00 0.00 +0.164 C ATOM 58 C LIG 1 -4.732 -1.507 -0.580 0.00 0.00 +0.055 C BRANCH 57 59 ATOM 59 C LIG 1 -6.603 -2.884 -1.437 0.00 0.00 +0.234 C ATOM 60 N LIG 1 -7.643 -3.268 -0.628 0.00 0.00 -0.307 N ATOM 61 H LIG 1 -8.198 -2.528 -0.221 0.00 0.00 +0.149 HD ATOM 62 O LIG 1 -6.028 -3.658 -2.200 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 -8.240 -4.591 -0.687 0.00 0.00 +0.103 C ATOM 64 C LIG 1 -9.043 -4.811 0.582 0.00 0.00 -0.024 A ATOM 65 C LIG 1 -10.450 -4.757 0.587 0.00 0.00 -0.042 A ATOM 66 C LIG 1 -11.141 -4.934 1.796 0.00 0.00 +0.004 A ATOM 67 C LIG 1 -10.448 -5.140 2.989 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -9.057 -5.183 2.989 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -11.242 -4.579 -0.685 0.00 0.00 +0.035 C ATOM 70 C LIG 1 -10.418 -4.046 -1.854 0.00 0.00 +0.007 C ATOM 71 C LIG 1 -8.359 -5.018 1.794 0.00 0.00 +0.006 A ATOM 72 C LIG 1 -9.088 -4.784 -1.955 0.00 0.00 +0.027 C ENDBRANCH 60 63 ENDBRANCH 57 59 BRANCH 55 73 ATOM 73 C LIG 1 -8.897 0.945 0.100 0.00 0.00 +0.164 C BRANCH 73 74 ATOM 74 N LIG 1 -9.648 1.748 -0.874 0.00 0.00 -0.302 N ATOM 75 H LIG 1 -10.272 1.216 -1.470 0.00 0.00 +0.150 HD ATOM 76 C LIG 1 -9.052 2.844 -1.471 0.00 0.00 +0.230 C ATOM 77 O LIG 1 -7.974 3.307 -1.099 0.00 0.00 -0.274 OA BRANCH 76 78 ATOM 78 C LIG 1 -9.849 3.420 -2.661 0.00 0.00 +0.137 C ATOM 79 C LIG 1 -9.485 2.638 -3.921 0.00 0.00 +0.034 C BRANCH 78 80 ATOM 80 N LIG 1 -9.525 4.848 -2.869 0.00 0.00 -0.309 NA ATOM 81 H LIG 1 -8.508 4.945 -2.783 0.00 0.00 +0.122 HD ATOM 82 C LIG 1 -10.148 5.695 -1.857 0.00 0.00 +0.101 C ENDBRANCH 78 80 ENDBRANCH 76 78 ENDBRANCH 73 74 BRANCH 73 83 ATOM 83 C LIG 1 -9.837 0.317 1.178 0.00 0.00 -0.011 C ATOM 84 C LIG 1 -9.021 -0.444 2.240 0.00 0.00 +0.013 C ATOM 85 C LIG 1 -10.871 -0.652 0.577 0.00 0.00 +0.013 C ATOM 86 C LIG 1 -10.601 1.448 1.902 0.00 0.00 +0.013 C ENDBRANCH 73 83 ENDBRANCH 55 73 ENDBRANCH 49 52 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 3 45 TORSDOF 20