REMARK Name = BDB060239 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.028 -0.356 -1.797 0.00 0.00 +0.192 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.678 1.388 -1.383 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.753 0.499 -0.904 0.00 0.00 -0.300 N ATOM 4 H LIG 1 0.427 0.591 0.056 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.900 1.535 -2.585 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.449 2.174 -0.296 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 4.833 1.629 -0.522 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.770 2.441 -0.877 0.00 0.00 -0.302 N ATOM 9 H LIG 1 3.744 2.787 -1.833 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.824 0.940 0.505 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 8.205 1.306 -0.366 0.00 0.00 +0.237 C ATOM 12 N LIG 1 7.065 0.778 -0.926 0.00 0.00 -0.286 N ATOM 13 C LIG 1 6.033 1.628 -1.502 0.00 0.00 +0.165 C ATOM 14 C LIG 1 5.707 0.971 -2.840 0.00 0.00 +0.070 C ATOM 15 C LIG 1 5.926 -0.507 -2.562 0.00 0.00 +0.186 C ATOM 16 F LIG 1 4.811 -1.004 -1.959 0.00 0.00 -0.244 F ATOM 17 C LIG 1 7.091 -0.531 -1.578 0.00 0.00 +0.145 C ATOM 18 O LIG 1 8.667 2.401 -0.704 0.00 0.00 -0.274 OA BRANCH 11 19 ATOM 19 C LIG 1 8.802 0.503 0.800 0.00 0.00 +0.170 C BRANCH 19 21 ATOM 20 C LIG 1 10.951 -0.433 0.018 0.00 0.00 +0.234 C ATOM 21 N LIG 1 10.260 0.563 0.675 0.00 0.00 -0.302 N ATOM 22 H LIG 1 10.677 1.484 0.710 0.00 0.00 +0.150 HD ATOM 23 O LIG 1 10.413 -1.454 -0.426 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 12.457 -0.153 -0.162 0.00 0.00 +0.159 C BRANCH 24 27 ATOM 25 C LIG 1 14.526 -3.206 0.789 0.00 0.00 +0.109 C ATOM 26 C LIG 1 14.110 -1.757 0.776 0.00 0.00 +0.211 C ATOM 27 N LIG 1 13.114 -1.463 -0.123 0.00 0.00 -0.304 N ATOM 28 H LIG 1 12.579 -2.227 -0.520 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 14.638 -0.919 1.505 0.00 0.00 -0.276 OA ENDBRANCH 24 27 BRANCH 24 30 ATOM 30 C LIG 1 12.699 0.542 -1.513 0.00 0.00 +0.034 C BRANCH 30 31 ATOM 31 C LIG 1 13.457 1.883 -1.450 0.00 0.00 -0.015 C ATOM 32 C LIG 1 14.851 1.744 -0.843 0.00 0.00 +0.007 C ATOM 33 C LIG 1 12.652 2.971 -0.740 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 20 24 ENDBRANCH 19 21 BRANCH 19 34 ATOM 34 C LIG 1 8.309 1.176 2.080 0.00 0.00 +0.152 C BRANCH 34 35 ATOM 35 C LIG 1 8.021 0.189 3.169 0.00 0.00 +0.307 C ATOM 36 O LIG 1 8.242 -1.009 3.182 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 7.453 0.789 4.237 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 7.271 0.057 4.864 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 19 34 ENDBRANCH 11 19 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 39 ATOM 39 C LIG 1 1.750 3.478 0.100 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 0.449 3.303 0.889 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 C LIG 1 0.632 2.398 2.072 0.00 0.00 +0.305 C ATOM 42 O LIG 1 1.229 2.660 3.107 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 0.202 1.141 1.832 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 0.445 0.673 2.664 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 6 39 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 45 ATOM 45 C LIG 1 -1.343 0.366 -2.145 0.00 0.00 +0.237 C ATOM 46 N LIG 1 -1.985 -0.121 -3.267 0.00 0.00 -0.305 N ATOM 47 H LIG 1 -1.722 -1.066 -3.563 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -1.816 1.263 -1.445 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 -3.319 0.322 -3.610 0.00 0.00 +0.200 C BRANCH 49 50 ATOM 50 C LIG 1 -4.316 -0.654 -2.996 0.00 0.00 +0.231 C ATOM 51 N LIG 1 -4.632 -0.384 -1.679 0.00 0.00 -0.303 N ATOM 52 H LIG 1 -4.451 0.566 -1.361 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 -4.692 -1.667 -3.583 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 -5.756 -1.069 -1.042 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 C LIG 1 -7.008 -0.182 -1.188 0.00 0.00 +0.234 C ATOM 56 N LIG 1 -8.200 -0.854 -1.006 0.00 0.00 -0.302 N ATOM 57 H LIG 1 -8.145 -1.752 -0.518 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 -6.944 1.025 -1.422 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 C LIG 1 -9.449 -0.115 -0.837 0.00 0.00 +0.163 C BRANCH 59 60 ATOM 60 C LIG 1 -9.667 0.149 0.668 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -10.623 1.101 0.960 0.00 0.00 -0.302 N ATOM 62 H LIG 1 -11.258 1.400 0.229 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 -9.049 -0.445 1.555 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -10.999 1.401 2.342 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C LIG 1 -11.992 0.307 2.798 0.00 0.00 +0.231 C ATOM 66 O LIG 1 -13.212 0.446 2.806 0.00 0.00 -0.274 OA ATOM 67 N LIG 1 -11.418 -0.888 3.134 0.00 0.00 -0.328 N ATOM 68 H LIG 1 -10.510 -1.109 2.723 0.00 0.00 +0.145 HD ATOM 69 H LIG 1 -12.041 -1.671 3.237 0.00 0.00 +0.145 HD ENDBRANCH 64 65 BRANCH 64 70 ATOM 70 C LIG 1 -11.632 2.795 2.443 0.00 0.00 +0.034 C BRANCH 70 71 ATOM 71 C LIG 1 -10.672 3.960 2.118 0.00 0.00 -0.015 C ATOM 72 C LIG 1 -11.451 5.280 2.087 0.00 0.00 +0.007 C ATOM 73 C LIG 1 -9.531 4.068 3.131 0.00 0.00 +0.007 C ENDBRANCH 70 71 ENDBRANCH 64 70 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 74 ATOM 74 C LIG 1 -10.650 -0.827 -1.491 0.00 0.00 +0.067 C BRANCH 74 75 ATOM 75 C LIG 1 -11.178 -2.052 -0.779 0.00 0.00 -0.045 A ATOM 76 C LIG 1 -10.484 -3.267 -0.818 0.00 0.00 +0.004 A ATOM 77 C LIG 1 -10.979 -4.389 -0.145 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -12.175 -4.311 0.564 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -12.883 -3.116 0.597 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -12.387 -1.994 -0.071 0.00 0.00 +0.004 A ENDBRANCH 74 75 ENDBRANCH 59 74 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 81 ATOM 81 C LIG 1 -5.470 -1.330 0.448 0.00 0.00 +0.043 C BRANCH 81 82 ATOM 82 C LIG 1 -4.994 -2.765 0.703 0.00 0.00 +0.123 C BRANCH 82 83 ATOM 83 C LIG 1 -6.115 -3.755 0.472 0.00 0.00 +0.305 C ATOM 84 O LIG 1 -7.231 -3.459 0.071 0.00 0.00 -0.251 OA BRANCH 83 85 ATOM 85 O LIG 1 -5.751 -5.031 0.739 0.00 0.00 -0.481 OA ATOM 86 H LIG 1 -4.826 -5.122 1.036 0.00 0.00 +0.295 HD ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 54 81 ENDBRANCH 51 54 ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 1 45 BRANCH 1 87 ATOM 87 C LIG 1 -0.400 -1.729 -1.181 0.00 0.00 +0.174 C BRANCH 87 88 ATOM 88 C LIG 1 0.675 -2.443 -0.380 0.00 0.00 -0.017 A ATOM 89 C LIG 1 2.033 -2.353 -0.716 0.00 0.00 +0.006 A ATOM 90 C LIG 1 2.997 -3.033 0.034 0.00 0.00 +0.000 A ATOM 91 C LIG 1 2.614 -3.840 1.103 0.00 0.00 +0.000 A ATOM 92 C LIG 1 1.268 -3.965 1.431 0.00 0.00 +0.000 A ATOM 93 C LIG 1 0.303 -3.271 0.696 0.00 0.00 +0.006 A ENDBRANCH 87 88 BRANCH 87 94 ATOM 94 O LIG 1 -0.822 -2.613 -2.237 0.00 0.00 -0.385 OA ATOM 95 H LIG 1 -0.352 -3.467 -2.122 0.00 0.00 +0.210 HD ENDBRANCH 87 94 ENDBRANCH 1 87 TORSDOF 37