REMARK Name = BDB057758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.535 -0.382 1.074 0.00 0.00 -0.375 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.093 0.249 -0.123 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 -1.284 -0.195 -0.635 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 -2.294 -0.336 0.365 0.00 0.00 -0.372 OA BRANCH 4 5 ATOM 5 C LIG 1 -2.629 0.888 1.058 0.00 0.00 +0.147 C ATOM 6 C LIG 1 -4.180 1.091 1.077 0.00 0.00 +0.132 C ATOM 7 C LIG 1 -4.570 0.325 2.310 0.00 0.00 -0.021 A ATOM 8 C LIG 1 -3.462 0.150 3.147 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -3.582 -0.479 4.375 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.839 -0.950 4.760 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -5.952 -0.780 3.922 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -5.821 -0.134 2.691 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -2.227 0.751 2.543 0.00 0.00 +0.069 C BRANCH 6 14 ATOM 14 N LIG 1 -4.853 0.637 -0.122 0.00 0.00 -0.304 N ATOM 15 H LIG 1 -5.040 -0.355 -0.180 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -4.654 1.317 -1.306 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -3.963 2.333 -1.377 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 -5.209 0.600 -2.548 0.00 0.00 +0.162 C ATOM 19 N LIG 1 -6.547 -0.009 -2.470 0.00 0.00 -0.288 N ATOM 20 C LIG 1 -7.511 0.780 -1.817 0.00 0.00 +0.237 C ATOM 21 O LIG 1 -7.598 2.001 -1.975 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 -6.916 -0.293 -3.857 0.00 0.00 +0.109 C ATOM 23 C LIG 1 -6.027 0.567 -4.763 0.00 0.00 +0.021 C ATOM 24 C LIG 1 -5.218 1.437 -3.815 0.00 0.00 +0.033 C BRANCH 20 25 ATOM 25 C LIG 1 -8.408 0.027 -0.800 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 -9.579 -0.808 -1.363 0.00 0.00 +0.018 C ATOM 27 C LIG 1 -9.156 -2.161 -1.947 0.00 0.00 +0.006 C ATOM 28 C LIG 1 -10.370 -3.052 -2.239 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -11.632 -2.270 -2.604 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -11.304 -0.935 -3.259 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -10.486 -0.027 -2.336 0.00 0.00 +0.006 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 N LIG 1 -8.921 1.072 0.096 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -8.850 2.029 -0.242 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -9.331 0.826 1.383 0.00 0.00 +0.230 C ATOM 35 O LIG 1 -9.318 -0.298 1.881 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -9.784 2.084 2.154 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -8.551 2.790 2.713 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 -10.683 1.724 3.269 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -10.259 0.925 3.750 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -12.001 1.324 2.792 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 25 32 ENDBRANCH 20 25 ENDBRANCH 16 18 ENDBRANCH 6 14 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 C LIG 1 0.603 -1.806 1.070 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 C LIG 1 1.710 -2.384 0.185 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 O LIG 1 2.991 -2.008 0.698 0.00 0.00 -0.372 OA BRANCH 43 45 ATOM 44 C LIG 1 5.434 -2.503 0.820 0.00 0.00 +0.132 C ATOM 45 C LIG 1 3.982 -3.044 0.600 0.00 0.00 +0.147 C ATOM 46 C LIG 1 3.770 -4.117 1.698 0.00 0.00 +0.069 C ATOM 47 C LIG 1 4.756 -3.722 2.756 0.00 0.00 -0.040 A ATOM 48 C LIG 1 4.832 -4.203 4.054 0.00 0.00 +0.004 A ATOM 49 C LIG 1 5.866 -3.746 4.873 0.00 0.00 +0.000 A ATOM 50 C LIG 1 6.814 -2.836 4.383 0.00 0.00 +0.000 A ATOM 51 C LIG 1 6.740 -2.373 3.069 0.00 0.00 +0.006 A ATOM 52 C LIG 1 5.696 -2.809 2.266 0.00 0.00 -0.021 A BRANCH 44 54 ATOM 53 C LIG 1 5.236 -0.005 1.002 0.00 0.00 +0.234 C ATOM 54 N LIG 1 5.660 -1.147 0.359 0.00 0.00 -0.304 N ATOM 55 H LIG 1 5.896 -1.044 -0.618 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 4.804 0.050 2.149 0.00 0.00 -0.274 OA BRANCH 53 59 ATOM 57 C LIG 1 7.345 1.004 -1.400 0.00 0.00 +0.237 C ATOM 58 N LIG 1 5.989 1.097 -1.167 0.00 0.00 -0.288 N ATOM 59 C LIG 1 5.297 1.266 0.129 0.00 0.00 +0.162 C ATOM 60 C LIG 1 3.857 1.643 -0.258 0.00 0.00 +0.033 C ATOM 61 C LIG 1 3.957 2.104 -1.705 0.00 0.00 +0.021 C ATOM 62 C LIG 1 5.054 1.223 -2.271 0.00 0.00 +0.109 C ATOM 63 O LIG 1 7.781 0.820 -2.543 0.00 0.00 -0.274 OA BRANCH 57 64 ATOM 64 C LIG 1 8.325 1.189 -0.214 0.00 0.00 +0.162 C BRANCH 64 65 ATOM 65 C LIG 1 8.563 2.693 0.070 0.00 0.00 +0.018 C ATOM 66 C LIG 1 9.256 2.892 1.435 0.00 0.00 +0.006 C ATOM 67 C LIG 1 9.992 4.229 1.563 0.00 0.00 +0.000 C ATOM 68 C LIG 1 9.361 5.315 0.703 0.00 0.00 +0.000 C ATOM 69 C LIG 1 9.372 4.942 -0.781 0.00 0.00 +0.000 C ATOM 70 C LIG 1 9.338 3.431 -1.034 0.00 0.00 +0.006 C ENDBRANCH 64 65 BRANCH 64 72 ATOM 71 C LIG 1 9.738 -0.837 -0.246 0.00 0.00 +0.230 C ATOM 72 N LIG 1 9.565 0.495 -0.568 0.00 0.00 -0.302 N ATOM 73 H LIG 1 9.982 0.800 -1.440 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 8.978 -1.428 0.520 0.00 0.00 -0.274 OA BRANCH 71 75 ATOM 75 C LIG 1 10.995 -1.496 -0.872 0.00 0.00 +0.137 C ATOM 76 C LIG 1 10.943 -1.500 -2.399 0.00 0.00 +0.034 C BRANCH 75 78 ATOM 77 C LIG 1 10.376 -3.889 -0.811 0.00 0.00 +0.101 C ATOM 78 N LIG 1 11.235 -2.836 -0.281 0.00 0.00 -0.309 NA ATOM 79 H LIG 1 11.039 -2.755 0.721 0.00 0.00 +0.122 HD ENDBRANCH 75 78 ENDBRANCH 71 75 ENDBRANCH 64 72 ENDBRANCH 57 64 ENDBRANCH 53 59 ENDBRANCH 44 54 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 22