REMARK Name = BDB043376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.433 -1.945 -2.828 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.301 -1.884 -1.668 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.037 -1.286 -0.919 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.115 -2.642 -3.789 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.491 -2.681 -1.415 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.140 -4.080 -0.853 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.628 -4.179 0.600 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -0.579 -5.651 1.041 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.219 -5.796 2.522 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.663 -4.664 3.050 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.561 -4.105 1.958 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.754 -3.527 0.791 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.518 -1.903 -0.547 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -1.847 -1.323 0.578 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -2.532 -1.073 1.235 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.208 -0.783 -1.359 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.519 -0.232 -0.744 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -4.170 0.545 0.523 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -3.919 1.880 0.322 0.00 0.00 -0.314 N ATOM 20 H LIG 1 -4.014 2.283 -0.601 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -4.052 -0.008 1.615 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.579 2.770 1.417 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 -4.786 3.256 2.247 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 N LIG 1 -5.806 4.082 1.593 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 -5.317 5.322 0.984 0.00 0.00 +0.112 C ATOM 26 C LIG 1 -6.461 6.031 0.240 0.00 0.00 +0.175 C ATOM 27 O LIG 1 -6.996 5.263 -0.848 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -6.770 3.854 -0.718 0.00 0.00 +0.175 C ATOM 29 C LIG 1 -6.764 3.368 0.741 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 -5.613 -1.300 -0.465 0.00 0.00 -0.005 C ATOM 31 C LIG 1 -6.918 -0.643 0.005 0.00 0.00 +0.008 C ATOM 32 C LIG 1 -5.914 -2.160 -1.697 0.00 0.00 +0.008 C ENDBRANCH 17 30 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 1.716 -1.088 -2.817 0.00 0.00 +0.205 C BRANCH 33 34 ATOM 34 O LIG 1 1.512 -0.001 -1.891 0.00 0.00 -0.355 OA BRANCH 34 35 ATOM 35 C LIG 1 2.055 1.245 -2.311 0.00 0.00 +0.209 C BRANCH 35 36 ATOM 36 C LIG 1 3.562 1.536 -2.065 0.00 0.00 +0.245 C ATOM 37 N LIG 1 4.133 1.389 -0.800 0.00 0.00 -0.299 N ATOM 38 C LIG 1 3.619 0.461 0.209 0.00 0.00 +0.110 C ATOM 39 C LIG 1 4.032 0.840 1.624 0.00 0.00 +0.050 C ATOM 40 C LIG 1 5.541 1.042 1.730 0.00 0.00 +0.124 C ATOM 41 C LIG 1 5.975 2.094 0.713 0.00 0.00 +0.050 C ATOM 42 C LIG 1 5.560 1.694 -0.697 0.00 0.00 +0.110 C ATOM 43 O LIG 1 4.235 1.943 -3.021 0.00 0.00 -0.273 OA BRANCH 40 44 ATOM 44 O LIG 1 5.822 1.476 3.061 0.00 0.00 -0.351 OA BRANCH 44 45 ATOM 45 C LIG 1 7.165 1.237 3.466 0.00 0.00 +0.322 C BRANCH 45 46 ATOM 46 O LIG 1 7.336 1.702 4.799 0.00 0.00 -0.357 OA ATOM 47 C LIG 1 8.661 1.498 5.261 0.00 0.00 +0.196 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 1.167 2.418 -1.842 0.00 0.00 +0.076 C BRANCH 48 49 ATOM 49 C LIG 1 0.984 2.613 -0.357 0.00 0.00 -0.044 A ATOM 50 C LIG 1 0.149 1.760 0.378 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -0.001 1.925 1.755 0.00 0.00 +0.000 A ATOM 52 C LIG 1 0.655 2.964 2.409 0.00 0.00 +0.000 A ATOM 53 C LIG 1 1.470 3.833 1.686 0.00 0.00 +0.000 A ATOM 54 C LIG 1 1.639 3.656 0.311 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 55 ATOM 55 C LIG 1 2.927 -1.905 -2.359 0.00 0.00 +0.041 C BRANCH 55 56 ATOM 56 C LIG 1 3.277 -3.120 -3.222 0.00 0.00 +0.003 C BRANCH 56 58 ATOM 57 C LIG 1 4.718 -1.843 -4.897 0.00 0.00 +0.004 C ATOM 58 C LIG 1 3.570 -2.820 -4.694 0.00 0.00 -0.003 C ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 33 55 ENDBRANCH 1 33 TORSDOF 24