REMARK Name = BDB057744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.864 -0.413 0.216 0.00 0.00 -0.060 C ATOM 2 C LIG 1 0.122 0.034 -0.304 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.385 0.605 -0.977 0.00 0.00 -0.012 C ATOM 4 C LIG 1 2.362 1.058 -1.507 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 3.546 1.631 -2.152 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 4.302 0.590 -2.771 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 5.649 0.477 -2.278 0.00 0.00 +0.144 C ATOM 8 C LIG 1 5.726 -0.124 -0.841 0.00 0.00 +0.132 C ATOM 9 C LIG 1 5.643 -1.642 -0.792 0.00 0.00 -0.022 A ATOM 10 C LIG 1 5.735 -2.429 -1.954 0.00 0.00 -0.042 A ATOM 11 C LIG 1 5.641 -3.826 -1.853 0.00 0.00 +0.004 A ATOM 12 C LIG 1 5.479 -4.441 -0.612 0.00 0.00 +0.000 A ATOM 13 C LIG 1 5.403 -3.668 0.542 0.00 0.00 +0.000 A ATOM 14 C LIG 1 5.864 -1.806 -3.319 0.00 0.00 +0.038 C ATOM 15 C LIG 1 5.479 -2.280 0.452 0.00 0.00 +0.006 A ATOM 16 C LIG 1 6.428 -0.391 -3.267 0.00 0.00 +0.038 C BRANCH 8 17 ATOM 17 N LIG 1 6.929 0.317 -0.141 0.00 0.00 -0.304 N ATOM 18 H LIG 1 7.714 -0.329 -0.039 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 7.049 1.589 0.372 0.00 0.00 +0.234 C ATOM 20 O LIG 1 6.191 2.452 0.198 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 8.326 1.820 1.202 0.00 0.00 +0.162 C ATOM 22 N LIG 1 9.527 1.829 0.357 0.00 0.00 -0.288 N ATOM 23 C LIG 1 10.150 0.656 -0.006 0.00 0.00 +0.237 C ATOM 24 O LIG 1 9.622 -0.437 0.227 0.00 0.00 -0.274 OA ATOM 25 C LIG 1 10.119 3.162 0.322 0.00 0.00 +0.109 C ATOM 26 C LIG 1 9.041 4.080 0.870 0.00 0.00 +0.021 C ATOM 27 C LIG 1 8.334 3.192 1.886 0.00 0.00 +0.033 C BRANCH 23 28 ATOM 28 C LIG 1 11.545 0.736 -0.685 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 N LIG 1 12.410 -0.141 0.113 0.00 0.00 -0.302 N ATOM 30 H LIG 1 12.118 -1.109 0.170 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 13.125 0.366 1.183 0.00 0.00 +0.230 C ATOM 32 O LIG 1 13.236 1.575 1.377 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 13.816 -0.709 2.064 0.00 0.00 +0.137 C ATOM 34 C LIG 1 12.802 -1.638 2.730 0.00 0.00 +0.034 C BRANCH 33 35 ATOM 35 N LIG 1 14.772 -0.092 3.013 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 15.277 0.638 2.503 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 14.155 0.529 4.178 0.00 0.00 +0.101 C ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 11.534 0.339 -2.193 0.00 0.00 -0.011 C ATOM 39 C LIG 1 12.923 0.658 -2.796 0.00 0.00 +0.013 C ATOM 40 C LIG 1 11.243 -1.157 -2.429 0.00 0.00 +0.013 C ATOM 41 C LIG 1 10.482 1.165 -2.958 0.00 0.00 +0.013 C ENDBRANCH 28 38 ENDBRANCH 23 28 ENDBRANCH 19 21 ENDBRANCH 8 17 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 42 ATOM 42 C LIG 1 -2.061 -0.977 0.842 0.00 0.00 +0.249 C BRANCH 42 43 ATOM 43 O LIG 1 -3.008 0.065 1.084 0.00 0.00 -0.362 OA BRANCH 43 45 ATOM 44 C LIG 1 -5.338 0.701 1.370 0.00 0.00 +0.132 C ATOM 45 C LIG 1 -4.338 -0.218 0.595 0.00 0.00 +0.144 C ATOM 46 C LIG 1 -4.384 -0.013 -0.923 0.00 0.00 +0.038 C ATOM 47 C LIG 1 -4.227 1.455 -1.288 0.00 0.00 +0.038 C ATOM 48 C LIG 1 -5.269 2.307 -0.617 0.00 0.00 -0.042 A ATOM 49 C LIG 1 -5.676 3.500 -1.238 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -6.612 4.335 -0.634 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -7.142 3.998 0.606 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -6.733 2.824 1.241 0.00 0.00 +0.006 A ATOM 53 C LIG 1 -5.800 1.956 0.639 0.00 0.00 -0.022 A BRANCH 44 55 ATOM 54 C LIG 1 -7.346 -0.804 1.238 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -6.457 -0.038 1.967 0.00 0.00 -0.304 N ATOM 56 H LIG 1 -6.771 0.297 2.866 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -7.182 -1.096 0.057 0.00 0.00 -0.274 OA BRANCH 54 60 ATOM 58 C LIG 1 -10.466 -0.711 0.768 0.00 0.00 +0.237 C ATOM 59 N LIG 1 -9.665 -1.714 1.271 0.00 0.00 -0.288 N ATOM 60 C LIG 1 -8.502 -1.373 2.085 0.00 0.00 +0.162 C ATOM 61 C LIG 1 -8.065 -2.697 2.718 0.00 0.00 +0.033 C ATOM 62 C LIG 1 -9.328 -3.545 2.693 0.00 0.00 +0.021 C ATOM 63 C LIG 1 -10.012 -3.118 1.403 0.00 0.00 +0.109 C ATOM 64 O LIG 1 -10.250 0.475 1.048 0.00 0.00 -0.274 OA BRANCH 58 65 ATOM 65 C LIG 1 -11.619 -1.091 -0.198 0.00 0.00 +0.164 C BRANCH 65 67 ATOM 66 C LIG 1 -13.633 -0.527 1.117 0.00 0.00 +0.230 C ATOM 67 N LIG 1 -12.719 -0.178 0.135 0.00 0.00 -0.302 N ATOM 68 H LIG 1 -12.483 0.805 0.077 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 -13.655 -1.646 1.624 0.00 0.00 -0.274 OA BRANCH 66 70 ATOM 70 C LIG 1 -14.576 0.634 1.511 0.00 0.00 +0.137 C ATOM 71 C LIG 1 -13.896 1.462 2.601 0.00 0.00 +0.034 C BRANCH 70 73 ATOM 72 C LIG 1 -16.657 -0.492 0.945 0.00 0.00 +0.101 C ATOM 73 N LIG 1 -15.885 0.156 1.999 0.00 0.00 -0.309 NA ATOM 74 H LIG 1 -16.415 0.942 2.372 0.00 0.00 +0.122 HD ENDBRANCH 70 73 ENDBRANCH 66 70 ENDBRANCH 65 67 BRANCH 65 75 ATOM 75 C LIG 1 -11.224 -1.004 -1.706 0.00 0.00 -0.011 C ATOM 76 C LIG 1 -10.669 0.379 -2.098 0.00 0.00 +0.013 C ATOM 77 C LIG 1 -10.162 -2.068 -2.044 0.00 0.00 +0.013 C ATOM 78 C LIG 1 -12.468 -1.297 -2.575 0.00 0.00 +0.013 C ENDBRANCH 65 75 ENDBRANCH 58 65 ENDBRANCH 54 60 ENDBRANCH 44 55 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 21