REMARK Name = BDB033913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.233 -2.465 0.098 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.237 -3.309 -1.194 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -0.449 -2.494 -2.479 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -0.463 -3.416 -3.695 0.00 0.00 +0.160 C ATOM 5 O LIG 1 0.729 -4.195 -3.766 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 0.909 -5.025 -2.622 0.00 0.00 +0.160 C ATOM 7 C LIG 1 1.014 -4.184 -1.354 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.718 -1.246 0.074 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.039 -1.518 0.344 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.345 -2.479 0.417 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 0.315 -0.108 -0.179 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 3.054 -0.484 0.182 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 3.363 -0.269 -1.316 0.00 0.00 +0.234 C ATOM 14 N LIG 1 3.935 0.950 -1.606 0.00 0.00 -0.307 N ATOM 15 H LIG 1 4.185 1.582 -0.856 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 3.160 -1.128 -2.171 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 4.340 1.301 -2.958 0.00 0.00 +0.110 C ATOM 18 C LIG 1 4.358 2.799 -3.151 0.00 0.00 +0.014 A ATOM 19 C LIG 1 5.424 3.418 -3.816 0.00 0.00 +0.125 A ATOM 20 C LIG 1 5.452 4.803 -3.978 0.00 0.00 +0.046 A ATOM 21 C LIG 1 4.393 5.585 -3.513 0.00 0.00 +0.004 A ATOM 22 C LIG 1 3.306 4.979 -2.886 0.00 0.00 +0.001 A ATOM 23 O LIG 1 6.500 2.734 -4.319 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 6.259 1.339 -4.519 0.00 0.00 +0.231 C ATOM 25 C LIG 1 3.284 3.594 -2.712 0.00 0.00 +0.009 A ATOM 26 C LIG 1 5.710 0.696 -3.262 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 4.325 -0.822 0.977 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 5.148 -1.967 0.366 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 6.215 -2.528 1.314 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 5.669 -3.265 2.542 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 4.741 -4.329 2.173 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 5.221 -5.006 1.577 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 4.466 -4.840 3.013 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 -2.079 -1.817 1.621 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -1.574 -1.925 0.343 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -1.884 -1.227 -0.324 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -1.549 -2.336 2.604 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -3.329 -0.926 1.738 0.00 0.00 +0.168 C BRANCH 38 40 ATOM 39 C LIG 1 -5.039 -2.419 2.687 0.00 0.00 +0.213 C ATOM 40 N LIG 1 -4.104 -1.419 2.881 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -3.602 -1.461 3.760 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -5.388 -2.814 1.581 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 -6.644 -4.033 3.776 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -5.577 -2.974 3.991 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 -2.848 0.514 1.934 0.00 0.00 +0.127 C BRANCH 45 46 ATOM 46 C LIG 1 -3.912 1.516 1.675 0.00 0.00 +0.199 A ATOM 47 O LIG 1 -3.711 2.757 2.223 0.00 0.00 -0.440 OA ATOM 48 C LIG 1 -4.792 3.478 1.804 0.00 0.00 +0.156 A ATOM 49 C LIG 1 -5.587 2.644 1.038 0.00 0.00 +0.110 A ATOM 50 C LIG 1 -6.772 3.151 0.492 0.00 0.00 +0.032 A ATOM 51 C LIG 1 -7.092 4.497 0.737 0.00 0.00 +0.006 A ATOM 52 C LIG 1 -6.252 5.326 1.506 0.00 0.00 -0.044 A ATOM 53 C LIG 1 -5.070 4.813 2.073 0.00 0.00 +0.052 A ATOM 54 N LIG 1 -5.012 1.401 0.954 0.00 0.00 -0.213 NA BRANCH 52 55 ATOM 55 C LIG 1 -6.627 6.771 1.739 0.00 0.00 +0.032 C ATOM 56 C LIG 1 -7.445 6.952 3.007 0.00 0.00 +0.009 C ENDBRANCH 52 55 ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 17