REMARK Name = BDB011705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.820 -0.919 0.930 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.870 -1.443 -0.364 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.714 -1.467 -1.148 0.00 0.00 +0.014 A ATOM 4 C LIG 1 0.499 -0.970 -0.647 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.541 -0.423 0.641 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.608 -0.426 1.435 0.00 0.00 +0.014 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 -6.055 -2.192 1.385 0.00 0.00 +0.177 C ATOM 8 C LIG 1 -7.066 -1.728 0.358 0.00 0.00 +0.242 C ATOM 9 O LIG 1 -8.025 -2.488 0.142 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -6.891 -0.581 -0.423 0.00 0.00 -0.262 N ATOM 11 C LIG 1 -5.748 0.345 -0.519 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -4.553 0.349 0.258 0.00 0.00 +0.058 A ATOM 13 C LIG 1 -3.587 1.370 0.042 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -3.707 2.329 -0.955 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -4.825 2.314 -1.751 0.00 0.00 +0.002 A ATOM 16 N LIG 1 -4.279 -0.540 1.339 0.00 0.00 -0.263 N ATOM 17 C LIG 1 -3.009 -0.909 1.826 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -2.814 -1.307 2.977 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 -5.817 1.354 -1.526 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -5.423 -1.021 2.093 0.00 0.00 +0.145 C BRANCH 7 22 ATOM 21 C LIG 1 -5.235 -4.459 0.739 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -5.112 -3.087 0.720 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -4.647 -2.737 -0.112 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -5.963 -5.085 1.501 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -4.291 -5.146 -0.272 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -2.919 -5.307 0.378 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -3.440 -4.935 -2.555 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -4.250 -4.314 -1.513 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -5.212 -4.260 -1.861 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 7 22 BRANCH 10 30 ATOM 30 C LIG 1 -8.125 -0.237 -1.175 0.00 0.00 +0.171 C BRANCH 30 31 ATOM 31 C LIG 1 -8.861 0.935 -0.570 0.00 0.00 +0.089 A ATOM 32 C LIG 1 -9.872 1.705 -1.196 0.00 0.00 +0.025 A ATOM 33 C LIG 1 -10.262 2.643 -0.238 0.00 0.00 +0.075 A ATOM 34 C LIG 1 -11.333 3.525 -0.477 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -11.957 3.484 -1.729 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -11.549 2.582 -2.706 0.00 0.00 +0.001 A ATOM 37 N LIG 1 -9.425 2.432 0.857 0.00 0.00 -0.231 N ATOM 38 C LIG 1 -10.511 1.682 -2.452 0.00 0.00 +0.012 A ATOM 39 N LIG 1 -8.638 1.345 0.685 0.00 0.00 -0.169 NA BRANCH 37 40 ATOM 40 C LIG 1 -9.261 3.235 2.026 0.00 0.00 +0.083 A ATOM 41 C LIG 1 -8.802 2.684 3.240 0.00 0.00 +0.077 A ATOM 42 C LIG 1 -8.599 3.532 4.346 0.00 0.00 +0.021 A ATOM 43 C LIG 1 -8.841 4.902 4.255 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -9.284 5.445 3.055 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -9.494 4.621 1.946 0.00 0.00 +0.029 A BRANCH 41 46 ATOM 46 C LIG 1 -8.585 1.278 3.458 0.00 0.00 +0.101 C ATOM 47 N LIG 1 -8.406 0.157 3.712 0.00 0.00 -0.191 NA ENDBRANCH 41 46 ENDBRANCH 37 40 ENDBRANCH 30 31 ENDBRANCH 10 30 ENDBRANCH 1 17 BRANCH 4 48 ATOM 48 C LIG 1 1.680 -0.963 -1.558 0.00 0.00 +0.251 C ATOM 49 N LIG 1 2.977 -1.084 -1.044 0.00 0.00 -0.263 N ATOM 50 C LIG 1 3.348 -1.681 0.177 0.00 0.00 +0.058 A ATOM 51 C LIG 1 4.365 -1.131 0.996 0.00 0.00 +0.058 A ATOM 52 C LIG 1 4.760 -1.932 2.094 0.00 0.00 +0.025 A ATOM 53 C LIG 1 4.160 -3.162 2.397 0.00 0.00 +0.002 A ATOM 54 C LIG 1 3.135 -3.647 1.606 0.00 0.00 +0.002 A ATOM 55 N LIG 1 4.918 0.215 0.842 0.00 0.00 -0.262 N ATOM 56 C LIG 1 4.706 1.131 -0.196 0.00 0.00 +0.242 C ATOM 57 O LIG 1 4.914 2.346 -0.008 0.00 0.00 -0.273 OA ATOM 58 C LIG 1 4.392 0.753 -1.649 0.00 0.00 +0.177 C ATOM 59 C LIG 1 2.736 -2.915 0.496 0.00 0.00 +0.025 A ATOM 60 C LIG 1 4.103 -0.703 -1.883 0.00 0.00 +0.145 C ATOM 61 O LIG 1 1.455 -0.749 -2.748 0.00 0.00 -0.270 OA BRANCH 58 62 ATOM 62 N LIG 1 5.513 1.283 -2.446 0.00 0.00 -0.301 N ATOM 63 H LIG 1 6.090 1.971 -1.970 0.00 0.00 +0.150 HD ATOM 64 C LIG 1 5.411 1.420 -3.813 0.00 0.00 +0.230 C ATOM 65 O LIG 1 4.503 0.916 -4.470 0.00 0.00 -0.274 OA BRANCH 64 66 ATOM 66 C LIG 1 6.526 2.279 -4.451 0.00 0.00 +0.137 C ATOM 67 C LIG 1 6.164 3.755 -4.283 0.00 0.00 +0.034 C BRANCH 66 68 ATOM 68 N LIG 1 6.653 1.981 -5.895 0.00 0.00 -0.309 NA ATOM 69 H LIG 1 5.699 1.889 -6.266 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 7.351 0.718 -6.119 0.00 0.00 +0.101 C ENDBRANCH 66 68 ENDBRANCH 64 66 ENDBRANCH 58 62 BRANCH 55 71 ATOM 71 C LIG 1 5.645 0.803 1.998 0.00 0.00 +0.171 C BRANCH 71 72 ATOM 72 C LIG 1 7.134 0.633 1.829 0.00 0.00 +0.089 A ATOM 73 C LIG 1 8.066 1.546 1.263 0.00 0.00 +0.025 A ATOM 74 C LIG 1 9.299 0.896 1.336 0.00 0.00 +0.075 A ATOM 75 C LIG 1 10.448 1.431 0.726 0.00 0.00 +0.028 A ATOM 76 C LIG 1 10.351 2.686 0.121 0.00 0.00 +0.002 A ATOM 77 C LIG 1 9.149 3.382 0.108 0.00 0.00 +0.001 A ATOM 78 N LIG 1 9.062 -0.270 2.048 0.00 0.00 -0.231 N ATOM 79 C LIG 1 7.998 2.824 0.672 0.00 0.00 +0.012 A ATOM 80 N LIG 1 7.736 -0.493 2.229 0.00 0.00 -0.169 NA BRANCH 78 81 ATOM 81 C LIG 1 9.990 -1.228 2.545 0.00 0.00 +0.083 A ATOM 82 C LIG 1 11.207 -0.875 3.152 0.00 0.00 +0.077 A ATOM 83 C LIG 1 12.075 -1.891 3.587 0.00 0.00 +0.021 A ATOM 84 C LIG 1 11.724 -3.235 3.456 0.00 0.00 +0.001 A ATOM 85 C LIG 1 10.494 -3.581 2.903 0.00 0.00 +0.002 A ATOM 86 C LIG 1 9.626 -2.584 2.458 0.00 0.00 +0.029 A BRANCH 82 87 ATOM 87 C LIG 1 11.571 0.474 3.489 0.00 0.00 +0.101 C ATOM 88 N LIG 1 11.888 1.551 3.785 0.00 0.00 -0.191 NA ENDBRANCH 82 87 ENDBRANCH 78 81 ENDBRANCH 71 72 ENDBRANCH 55 71 ENDBRANCH 4 48 TORSDOF 16