REMARK Name = BDB057742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.393 -0.241 -0.592 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.406 0.873 -1.435 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.450 1.947 -1.172 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -1.321 1.911 -0.074 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.327 0.794 0.767 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.468 -0.277 0.511 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 1.567 -1.788 -2.057 0.00 0.00 -0.306 N ATOM 8 H LIG 1 1.057 -1.356 -2.813 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 1.350 -1.362 -0.766 0.00 0.00 +0.244 C ATOM 10 O LIG 1 1.900 -1.840 0.222 0.00 0.00 -0.270 OA BRANCH 7 12 ATOM 11 C LIG 1 4.031 -2.526 -2.191 0.00 0.00 +0.124 C ATOM 12 C LIG 1 2.515 -2.851 -2.407 0.00 0.00 +0.102 C ATOM 13 C LIG 1 2.229 -4.213 -1.735 0.00 0.00 +0.060 C ATOM 14 C LIG 1 3.589 -4.829 -1.660 0.00 0.00 -0.041 A ATOM 15 C LIG 1 3.900 -6.139 -1.335 0.00 0.00 +0.004 A ATOM 16 C LIG 1 5.248 -6.501 -1.254 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.260 -5.558 -1.488 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.937 -4.242 -1.811 0.00 0.00 +0.006 A ATOM 19 C LIG 1 4.595 -3.889 -1.897 0.00 0.00 -0.022 A BRANCH 11 21 ATOM 20 C LIG 1 5.345 -0.734 -1.113 0.00 0.00 +0.234 C ATOM 21 N LIG 1 4.291 -1.613 -1.098 0.00 0.00 -0.305 N ATOM 22 H LIG 1 3.796 -1.804 -0.227 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 6.055 -0.568 -2.104 0.00 0.00 -0.274 OA BRANCH 20 26 ATOM 24 C LIG 1 7.927 0.066 0.477 0.00 0.00 +0.237 C ATOM 25 N LIG 1 6.773 0.779 0.243 0.00 0.00 -0.288 N ATOM 26 C LIG 1 5.482 0.093 0.181 0.00 0.00 +0.162 C ATOM 27 C LIG 1 4.442 1.220 0.167 0.00 0.00 +0.033 C ATOM 28 C LIG 1 5.188 2.424 0.734 0.00 0.00 +0.021 C ATOM 29 C LIG 1 6.612 2.221 0.233 0.00 0.00 +0.109 C ATOM 30 O LIG 1 7.896 -1.144 0.726 0.00 0.00 -0.274 OA BRANCH 24 31 ATOM 31 C LIG 1 9.280 0.797 0.328 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 C LIG 1 9.659 0.952 -1.164 0.00 0.00 +0.018 C ATOM 33 C LIG 1 9.823 -0.396 -1.902 0.00 0.00 +0.006 C ATOM 34 C LIG 1 10.669 -0.298 -3.177 0.00 0.00 +0.000 C ATOM 35 C LIG 1 10.653 1.103 -3.776 0.00 0.00 +0.000 C ATOM 36 C LIG 1 11.209 2.137 -2.797 0.00 0.00 +0.000 C ATOM 37 C LIG 1 10.924 1.803 -1.331 0.00 0.00 +0.006 C ENDBRANCH 31 32 BRANCH 31 39 ATOM 38 C LIG 1 10.552 0.361 2.399 0.00 0.00 +0.230 C ATOM 39 N LIG 1 10.275 0.034 1.086 0.00 0.00 -0.302 N ATOM 40 H LIG 1 10.285 -0.958 0.879 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 10.146 1.394 2.933 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 11.384 -0.698 3.161 0.00 0.00 +0.137 C ATOM 43 C LIG 1 10.414 -1.588 3.935 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 44 C LIG 1 13.155 -0.862 4.856 0.00 0.00 +0.101 C ATOM 45 N LIG 1 12.380 0.007 3.990 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 11.900 0.727 4.536 0.00 0.00 +0.122 HD ENDBRANCH 42 45 ENDBRANCH 38 42 ENDBRANCH 31 39 ENDBRANCH 24 31 ENDBRANCH 20 26 ENDBRANCH 11 21 ENDBRANCH 7 12 ENDBRANCH 1 9 BRANCH 4 47 ATOM 47 C LIG 1 -2.154 3.109 0.219 0.00 0.00 +0.244 C ATOM 48 N LIG 1 -3.295 2.900 0.962 0.00 0.00 -0.306 N ATOM 49 H LIG 1 -3.683 1.964 1.000 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 -1.803 4.213 -0.176 0.00 0.00 -0.270 OA BRANCH 48 51 ATOM 51 C LIG 1 -4.184 4.009 1.295 0.00 0.00 +0.102 C ATOM 52 C LIG 1 -5.265 4.338 0.211 0.00 0.00 +0.124 C ATOM 53 C LIG 1 -6.375 4.883 1.071 0.00 0.00 -0.022 A ATOM 54 C LIG 1 -6.187 4.564 2.421 0.00 0.00 -0.041 A ATOM 55 C LIG 1 -7.103 4.957 3.385 0.00 0.00 +0.004 A ATOM 56 C LIG 1 -8.220 5.687 2.976 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -8.410 6.009 1.624 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -7.487 5.602 0.659 0.00 0.00 +0.006 A ATOM 59 C LIG 1 -4.947 3.749 2.612 0.00 0.00 +0.060 C BRANCH 52 60 ATOM 60 N LIG 1 -5.709 3.172 -0.530 0.00 0.00 -0.305 N ATOM 61 H LIG 1 -5.787 2.284 -0.048 0.00 0.00 +0.149 HD ATOM 62 C LIG 1 -6.287 3.261 -1.777 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -6.405 4.322 -2.389 0.00 0.00 -0.274 OA BRANCH 62 64 ATOM 64 C LIG 1 -6.693 1.892 -2.376 0.00 0.00 +0.162 C ATOM 65 N LIG 1 -7.723 1.207 -1.577 0.00 0.00 -0.288 N ATOM 66 C LIG 1 -7.413 0.493 -0.434 0.00 0.00 +0.237 C ATOM 67 O LIG 1 -6.274 0.549 0.041 0.00 0.00 -0.274 OA ATOM 68 C LIG 1 -8.997 1.200 -2.278 0.00 0.00 +0.109 C ATOM 69 C LIG 1 -8.815 2.167 -3.443 0.00 0.00 +0.021 C ATOM 70 C LIG 1 -7.333 2.027 -3.760 0.00 0.00 +0.033 C BRANCH 66 71 ATOM 71 C LIG 1 -8.481 -0.486 0.116 0.00 0.00 +0.162 C BRANCH 71 72 ATOM 72 C LIG 1 -8.618 -0.515 1.658 0.00 0.00 +0.018 C ATOM 73 C LIG 1 -9.105 0.842 2.204 0.00 0.00 +0.006 C ATOM 74 C LIG 1 -8.258 1.375 3.353 0.00 0.00 +0.000 C ATOM 75 C LIG 1 -8.030 0.345 4.446 0.00 0.00 +0.000 C ATOM 76 C LIG 1 -7.641 -1.035 3.923 0.00 0.00 +0.000 C ATOM 77 C LIG 1 -7.395 -1.061 2.416 0.00 0.00 +0.006 C ENDBRANCH 71 72 BRANCH 71 78 ATOM 78 N LIG 1 -8.124 -1.798 -0.419 0.00 0.00 -0.302 N ATOM 79 H LIG 1 -7.141 -2.045 -0.416 0.00 0.00 +0.150 HD ATOM 80 C LIG 1 -9.061 -2.784 -0.628 0.00 0.00 +0.230 C ATOM 81 O LIG 1 -10.260 -2.596 -0.440 0.00 0.00 -0.274 OA BRANCH 80 82 ATOM 82 C LIG 1 -8.466 -4.142 -1.076 0.00 0.00 +0.137 C ATOM 83 C LIG 1 -7.698 -4.015 -2.392 0.00 0.00 +0.034 C BRANCH 82 84 ATOM 84 N LIG 1 -9.499 -5.204 -1.076 0.00 0.00 -0.309 NA ATOM 85 H LIG 1 -10.085 -5.053 -0.248 0.00 0.00 +0.122 HD ATOM 86 C LIG 1 -10.370 -5.198 -2.246 0.00 0.00 +0.101 C ENDBRANCH 82 84 ENDBRANCH 80 82 ENDBRANCH 71 78 ENDBRANCH 66 71 ENDBRANCH 62 64 ENDBRANCH 52 60 ENDBRANCH 48 51 ENDBRANCH 4 47 TORSDOF 18