REMARK Name = BDB037491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.818 0.491 -1.379 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.862 -0.618 -0.522 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.937 -0.944 0.277 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.734 -2.299 0.646 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -0.559 -2.748 0.163 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -3.078 -0.017 0.508 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.665 1.408 0.077 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.060 -1.638 -0.330 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -1.872 1.420 -1.256 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.130 2.255 -2.130 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.680 -3.143 1.397 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.894 -4.442 0.959 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -2.249 -5.132 -0.165 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -2.756 -6.576 -0.035 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -4.123 -6.417 0.622 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -3.894 -5.276 1.599 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -3.297 -2.683 2.357 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -2.617 -4.565 -1.482 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -2.894 -4.137 -2.527 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -4.284 -0.601 -0.221 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -4.296 -0.897 -1.596 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -5.436 -1.431 -2.202 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -6.575 -1.662 -1.445 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -7.666 -2.176 -2.029 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -6.598 -1.371 -0.088 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -5.459 -0.842 0.520 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 1.480 -1.610 -0.406 0.00 0.00 +0.071 A ATOM 28 C LIG 1 2.176 -0.396 -0.344 0.00 0.00 +0.073 A ATOM 29 C LIG 1 3.571 -0.388 -0.364 0.00 0.00 +0.123 A ATOM 30 C LIG 1 4.281 -1.582 -0.466 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.594 -2.796 -0.500 0.00 0.00 +0.006 A ATOM 32 C LIG 1 2.197 -2.814 -0.457 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 4.170 0.839 -0.356 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 5.191 0.998 0.636 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 6.497 1.378 -0.053 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 7.588 1.697 0.969 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 8.806 2.146 0.288 0.00 0.00 -0.301 NA ATOM 38 C LIG 1 9.883 2.444 1.282 0.00 0.00 +0.097 C ATOM 39 C LIG 1 10.806 1.671 0.391 0.00 0.00 +0.043 C ATOM 40 C LIG 1 11.947 0.902 0.947 0.00 0.00 +0.171 C ATOM 41 O LIG 1 12.876 1.641 0.099 0.00 0.00 -0.378 OA ATOM 42 C LIG 1 11.772 2.399 -0.485 0.00 0.00 +0.171 C ATOM 43 C LIG 1 9.616 0.992 -0.214 0.00 0.00 +0.097 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 44 ATOM 44 N LIG 1 -3.783 2.349 -0.013 0.00 0.00 -0.299 N ATOM 45 H LIG 1 -4.084 2.593 -0.949 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 -4.413 2.829 1.108 0.00 0.00 +0.245 C ATOM 47 O LIG 1 -4.089 2.483 2.240 0.00 0.00 -0.270 OA BRANCH 46 48 ATOM 48 C LIG 1 -5.532 3.793 0.906 0.00 0.00 +0.037 A ATOM 49 C LIG 1 -6.441 3.976 1.960 0.00 0.00 +0.025 A ATOM 50 C LIG 1 -7.510 4.880 1.842 0.00 0.00 +0.056 A ATOM 51 C LIG 1 -7.646 5.614 0.655 0.00 0.00 +0.012 A ATOM 52 C LIG 1 -6.741 5.443 -0.394 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -5.685 4.538 -0.270 0.00 0.00 +0.013 A BRANCH 50 54 ATOM 54 C LIG 1 -8.468 5.098 2.987 0.00 0.00 +0.417 C ATOM 55 F LIG 1 -9.748 5.301 2.569 0.00 0.00 -0.166 F ATOM 56 F LIG 1 -8.524 4.052 3.856 0.00 0.00 -0.166 F ATOM 57 F LIG 1 -8.142 6.191 3.731 0.00 0.00 -0.166 F ENDBRANCH 50 54 ENDBRANCH 46 48 ENDBRANCH 7 44 BRANCH 1 59 ATOM 58 C LIG 1 -0.777 -0.245 -3.752 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -0.062 0.511 -2.638 0.00 0.00 +0.112 C ENDBRANCH 1 59 TORSDOF 13