REMARK Name = BDB044362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.661 -1.948 -0.469 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.613 -2.757 -1.767 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -2.977 -3.046 -0.851 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.447 -2.041 -1.804 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.026 -1.510 -2.837 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.555 -2.733 -2.890 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N LIG 1 -4.955 -1.272 -1.467 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.431 -1.647 -0.688 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.529 -1.540 -2.750 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -5.017 -0.976 -3.730 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.892 -0.196 -1.167 0.00 0.00 +0.162 C BRANCH 11 12 ATOM 12 C LIG 1 -5.379 0.602 0.052 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -5.884 1.881 0.154 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -6.739 2.066 -0.358 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.603 0.122 0.878 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.708 2.665 1.380 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 C LIG 1 -6.971 2.433 2.230 0.00 0.00 +0.231 C ATOM 18 O LIG 1 -8.054 2.099 1.748 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -6.848 2.649 3.573 0.00 0.00 -0.328 N ATOM 20 H LIG 1 -6.066 3.161 3.962 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 -7.692 2.597 4.126 0.00 0.00 +0.145 HD ENDBRANCH 16 17 BRANCH 16 22 ATOM 22 C LIG 1 -5.547 4.152 1.027 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 -5.160 5.024 2.196 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -3.896 4.904 2.791 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -3.557 5.692 3.892 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.470 6.614 4.398 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.724 6.750 3.805 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -6.070 5.957 2.712 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 29 ATOM 29 C LIG 1 -7.332 -0.720 -0.921 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -7.980 -1.177 -2.233 0.00 0.00 +0.010 C BRANCH 29 32 ATOM 31 C LIG 1 -8.779 -2.212 0.593 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -7.371 -1.846 0.137 0.00 0.00 +0.002 C ENDBRANCH 29 32 ENDBRANCH 11 29 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 33 ATOM 33 C LIG 1 -4.331 -4.056 -2.930 0.00 0.00 +0.032 C BRANCH 33 34 ATOM 34 C LIG 1 -5.190 -4.195 -4.194 0.00 0.00 +0.007 C BRANCH 34 35 ATOM 35 C LIG 1 -5.899 -5.551 -4.294 0.00 0.00 +0.035 C BRANCH 35 36 ATOM 36 C LIG 1 -6.880 -5.809 -3.178 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -6.605 -6.782 -2.208 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -7.489 -6.995 -1.149 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -8.661 -6.254 -1.057 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.954 -5.295 -2.024 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -8.067 -5.068 -3.077 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 6 33 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 42 ATOM 42 N LIG 1 0.607 -1.316 -0.851 0.00 0.00 -0.302 N ATOM 43 H LIG 1 0.702 -1.161 -1.852 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 1.572 -0.807 -0.021 0.00 0.00 +0.234 C ATOM 45 O LIG 1 1.459 -0.738 1.198 0.00 0.00 -0.274 OA BRANCH 44 46 ATOM 46 C LIG 1 2.851 -0.365 -0.751 0.00 0.00 +0.163 C BRANCH 46 47 ATOM 47 N LIG 1 3.541 0.655 0.028 0.00 0.00 -0.302 N ATOM 48 H LIG 1 3.598 0.473 1.028 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 4.470 1.480 -0.570 0.00 0.00 +0.234 C ATOM 50 O LIG 1 4.593 1.544 -1.790 0.00 0.00 -0.274 OA BRANCH 49 51 ATOM 51 C LIG 1 5.287 2.330 0.425 0.00 0.00 +0.162 C ATOM 52 N LIG 1 6.395 3.041 -0.218 0.00 0.00 -0.288 N ATOM 53 C LIG 1 7.489 2.348 -0.682 0.00 0.00 +0.237 C ATOM 54 O LIG 1 7.570 1.119 -0.547 0.00 0.00 -0.274 OA ATOM 55 C LIG 1 6.304 4.474 0.001 0.00 0.00 +0.109 C ATOM 56 C LIG 1 5.371 4.601 1.196 0.00 0.00 +0.021 C ATOM 57 C LIG 1 4.408 3.439 1.008 0.00 0.00 +0.033 C BRANCH 53 58 ATOM 58 C LIG 1 8.598 3.114 -1.439 0.00 0.00 +0.165 C BRANCH 58 59 ATOM 59 N LIG 1 9.847 2.386 -1.147 0.00 0.00 -0.302 N ATOM 60 H LIG 1 9.850 1.418 -1.443 0.00 0.00 +0.150 HD ATOM 61 C LIG 1 10.550 2.662 0.011 0.00 0.00 +0.231 C ATOM 62 O LIG 1 10.305 3.624 0.740 0.00 0.00 -0.274 OA BRANCH 61 63 ATOM 63 C LIG 1 11.694 1.662 0.309 0.00 0.00 +0.140 C ATOM 64 N LIG 1 12.525 2.162 1.438 0.00 0.00 -0.306 NA ATOM 65 H LIG 1 12.136 3.075 1.704 0.00 0.00 +0.123 HD ATOM 66 C LIG 1 12.356 1.234 2.560 0.00 0.00 +0.081 C ATOM 67 C LIG 1 11.119 0.414 2.252 0.00 0.00 +0.017 C ATOM 68 C LIG 1 11.157 0.304 0.742 0.00 0.00 +0.029 C ENDBRANCH 61 63 ENDBRANCH 58 59 BRANCH 58 69 ATOM 69 C LIG 1 8.315 3.084 -2.943 0.00 0.00 +0.088 C BRANCH 69 70 ATOM 70 C LIG 1 7.248 4.029 -3.374 0.00 0.00 +0.061 A ATOM 71 N LIG 1 7.439 5.392 -3.313 0.00 0.00 -0.241 NA ATOM 72 C LIG 1 6.329 5.924 -3.773 0.00 0.00 +0.196 A ATOM 73 N LIG 1 5.415 4.962 -4.106 0.00 0.00 -0.351 N ATOM 74 H LIG 1 4.487 5.123 -4.469 0.00 0.00 +0.166 HD ATOM 75 C LIG 1 5.995 3.749 -3.876 0.00 0.00 +0.107 A ENDBRANCH 69 70 ENDBRANCH 58 69 ENDBRANCH 53 58 ENDBRANCH 49 51 ENDBRANCH 46 47 BRANCH 46 76 ATOM 76 C LIG 1 3.743 -1.585 -1.060 0.00 0.00 +0.067 C BRANCH 76 77 ATOM 77 C LIG 1 4.489 -2.127 0.142 0.00 0.00 -0.045 A ATOM 78 C LIG 1 3.854 -2.947 1.084 0.00 0.00 +0.004 A ATOM 79 C LIG 1 4.537 -3.377 2.223 0.00 0.00 +0.000 A ATOM 80 C LIG 1 5.863 -2.998 2.431 0.00 0.00 +0.000 A ATOM 81 C LIG 1 6.510 -2.200 1.490 0.00 0.00 +0.000 A ATOM 82 C LIG 1 5.830 -1.770 0.352 0.00 0.00 +0.004 A ENDBRANCH 76 77 ENDBRANCH 46 76 ENDBRANCH 44 46 ENDBRANCH 1 42 BRANCH 1 83 ATOM 83 C LIG 1 -1.473 -1.183 0.587 0.00 0.00 +0.032 C BRANCH 83 84 ATOM 84 C LIG 1 -1.377 -1.751 2.009 0.00 0.00 +0.003 C BRANCH 84 85 ATOM 85 C LIG 1 -1.966 -3.147 2.252 0.00 0.00 +0.015 C BRANCH 85 86 ATOM 86 C LIG 1 -3.466 -3.272 1.993 0.00 0.00 +0.077 C BRANCH 86 87 ATOM 87 N LIG 1 -3.752 -3.690 0.615 0.00 0.00 -0.330 NA ATOM 88 H LIG 1 -3.432 -4.665 0.519 0.00 0.00 +0.118 HD ATOM 89 H LIG 1 -4.774 -3.775 0.533 0.00 0.00 +0.118 HD ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 1 83 TORSDOF 31