REMARK Name = BDB048605 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.747 -2.389 -0.584 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.115 -2.389 -0.069 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.346 -3.079 0.634 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.956 -1.306 -0.249 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.634 -0.320 -0.913 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 4.323 -1.403 0.457 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 5.199 -0.417 -0.180 0.00 0.00 -0.301 N ATOM 8 H LIG 1 4.847 0.539 -0.197 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.954 -0.749 -1.282 0.00 0.00 +0.251 C ATOM 10 O LIG 1 6.178 -1.908 -1.620 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 6.541 0.449 -2.029 0.00 0.00 +0.324 C BRANCH 11 12 ATOM 12 O LIG 1 5.827 1.637 -1.697 0.00 0.00 -0.482 OA BRANCH 12 13 ATOM 13 C LIG 1 6.209 2.811 -2.300 0.00 0.00 +0.129 A ATOM 14 C LIG 1 5.453 3.961 -1.955 0.00 0.00 +0.024 A ATOM 15 C LIG 1 5.802 5.211 -2.521 0.00 0.00 -0.014 A ATOM 16 C LIG 1 5.071 6.362 -2.183 0.00 0.00 +0.008 A ATOM 17 C LIG 1 4.000 6.295 -1.294 0.00 0.00 +0.001 A ATOM 18 C LIG 1 3.642 5.074 -0.736 0.00 0.00 +0.001 A ATOM 19 C LIG 1 6.877 5.290 -3.418 0.00 0.00 +0.009 A ATOM 20 C LIG 1 7.605 4.152 -3.757 0.00 0.00 +0.004 A ATOM 21 C LIG 1 4.357 3.922 -1.065 0.00 0.00 +0.012 A ATOM 22 C LIG 1 7.276 2.919 -3.199 0.00 0.00 +0.046 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 23 ATOM 23 C LIG 1 4.139 -1.140 1.954 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 5.402 -1.165 2.751 0.00 0.00 +0.061 A ATOM 25 N LIG 1 5.540 -0.333 3.842 0.00 0.00 -0.241 NA ATOM 26 C LIG 1 6.735 -0.579 4.327 0.00 0.00 +0.196 A ATOM 27 N LIG 1 7.378 -1.541 3.603 0.00 0.00 -0.351 N ATOM 28 H LIG 1 8.310 -1.889 3.780 0.00 0.00 +0.166 HD ATOM 29 C LIG 1 6.540 -1.929 2.595 0.00 0.00 +0.107 A ENDBRANCH 23 24 ENDBRANCH 6 23 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 C LIG 1 -0.328 -2.207 0.529 0.00 0.00 +0.164 C BRANCH 30 31 ATOM 31 O LIG 1 -0.329 -3.326 1.436 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 -1.214 -3.736 1.395 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -0.096 -0.932 1.388 0.00 0.00 +0.157 C BRANCH 33 34 ATOM 34 O LIG 1 0.868 -1.257 2.413 0.00 0.00 -0.388 OA ATOM 35 H LIG 1 0.716 -2.209 2.587 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -1.399 -0.431 2.070 0.00 0.00 +0.109 C BRANCH 36 39 ATOM 37 N LIG 1 -3.684 0.038 1.321 0.00 0.00 -0.303 N ATOM 38 H LIG 1 -3.998 -0.288 2.231 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -2.358 0.036 0.978 0.00 0.00 +0.220 C ATOM 40 O LIG 1 -1.977 0.377 -0.139 0.00 0.00 -0.275 OA BRANCH 37 41 ATOM 41 C LIG 1 -4.704 0.584 0.428 0.00 0.00 +0.162 C BRANCH 41 42 ATOM 42 C LIG 1 -5.901 1.006 1.303 0.00 0.00 +0.234 C ATOM 43 N LIG 1 -6.516 2.168 0.912 0.00 0.00 -0.308 N ATOM 44 H LIG 1 -6.058 2.802 0.259 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 -6.282 0.334 2.261 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 -7.575 2.775 1.689 0.00 0.00 +0.159 C BRANCH 46 47 ATOM 47 C LIG 1 -7.667 4.263 1.422 0.00 0.00 +0.058 A ATOM 48 N LIG 1 -6.720 4.815 0.609 0.00 0.00 -0.258 NA ATOM 49 C LIG 1 -6.771 6.153 0.417 0.00 0.00 +0.111 A ATOM 50 C LIG 1 -7.728 6.972 0.989 0.00 0.00 +0.020 A ATOM 51 C LIG 1 -8.695 6.393 1.802 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -8.666 5.018 2.029 0.00 0.00 +0.025 A ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 53 ATOM 53 C LIG 1 -5.093 -0.409 -0.698 0.00 0.00 +0.015 C ATOM 54 C LIG 1 -5.771 -1.676 -0.155 0.00 0.00 +0.010 C BRANCH 53 56 ATOM 55 C LIG 1 -6.171 -0.560 -3.020 0.00 0.00 +0.004 C ATOM 56 C LIG 1 -5.957 0.287 -1.772 0.00 0.00 +0.002 C ENDBRANCH 53 56 ENDBRANCH 41 53 ENDBRANCH 37 41 ENDBRANCH 36 39 BRANCH 36 57 ATOM 57 C LIG 1 -1.125 0.680 3.131 0.00 0.00 -0.003 C ATOM 58 C LIG 1 -0.485 1.942 2.545 0.00 0.00 +0.008 C ATOM 59 C LIG 1 -2.363 1.066 3.947 0.00 0.00 +0.008 C ENDBRANCH 36 57 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 1 60 ATOM 60 C LIG 1 0.499 -3.622 -1.485 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 0.797 -5.005 -0.852 0.00 0.00 -0.009 C ATOM 62 C LIG 1 -0.423 -5.940 -0.938 0.00 0.00 +0.003 C ATOM 63 C LIG 1 -0.698 -6.444 -2.354 0.00 0.00 +0.000 C ATOM 64 C LIG 1 0.533 -7.122 -2.948 0.00 0.00 +0.000 C ATOM 65 C LIG 1 1.754 -6.210 -2.905 0.00 0.00 +0.000 C ATOM 66 C LIG 1 2.023 -5.681 -1.495 0.00 0.00 +0.003 C ENDBRANCH 60 61 ENDBRANCH 1 60 TORSDOF 23