REMARK Name = BDB043776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.230 -0.749 0.127 0.00 0.00 +0.224 C ATOM 2 N LIG 1 -1.182 -1.457 0.677 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.364 -2.276 1.244 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.033 0.316 -0.456 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.236 -1.051 0.584 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 0.468 0.275 1.376 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 -0.070 0.128 2.696 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -0.992 -0.158 2.583 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 1.925 0.759 1.500 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 2.977 -0.269 1.988 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 4.375 0.337 1.777 0.00 0.00 +0.216 C ATOM 12 N LIG 1 4.758 0.382 0.447 0.00 0.00 -0.314 N ATOM 13 H LIG 1 4.269 -0.224 -0.197 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 5.080 0.769 2.680 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 6.109 0.778 0.081 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 6.177 1.323 -1.357 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 7.547 1.552 -1.843 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 7.569 1.940 -3.271 0.00 0.00 +0.112 C ATOM 19 C LIG 1 7.748 3.449 -3.495 0.00 0.00 +0.175 C ATOM 20 O LIG 1 8.965 3.959 -2.935 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 9.418 3.214 -1.797 0.00 0.00 +0.175 C ATOM 22 C LIG 1 8.267 2.554 -1.023 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 2.745 -0.828 3.417 0.00 0.00 -0.005 C ATOM 24 C LIG 1 2.685 0.223 4.529 0.00 0.00 +0.008 C ATOM 25 C LIG 1 3.772 -1.912 3.774 0.00 0.00 +0.008 C ENDBRANCH 10 23 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 0.765 -0.978 -0.870 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 0.952 -2.305 -1.643 0.00 0.00 -0.009 C ATOM 28 C LIG 1 -0.364 -2.987 -2.042 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -0.103 -4.373 -2.622 0.00 0.00 +0.000 C ATOM 30 C LIG 1 0.573 -5.300 -1.609 0.00 0.00 +0.000 C ATOM 31 C LIG 1 1.289 -4.558 -0.481 0.00 0.00 +0.000 C ATOM 32 C LIG 1 1.948 -3.275 -0.973 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 5 26 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 -3.655 -1.277 0.407 0.00 0.00 +0.147 C BRANCH 33 37 ATOM 34 C LIG 1 -6.483 2.269 -1.527 0.00 0.00 +0.086 A ATOM 35 C LIG 1 -5.867 0.979 -1.403 0.00 0.00 +0.183 A ATOM 36 N LIG 1 -5.029 0.744 -0.351 0.00 0.00 -0.282 N ATOM 37 C LIG 1 -4.603 -0.556 -0.515 0.00 0.00 +0.150 A ATOM 38 N LIG 1 -5.170 -1.052 -1.605 0.00 0.00 -0.133 NA ATOM 39 C LIG 1 -4.793 1.736 0.584 0.00 0.00 +0.123 A ATOM 40 C LIG 1 -5.409 2.929 0.427 0.00 0.00 +0.089 A ATOM 41 N LIG 1 -5.971 -0.082 -2.165 0.00 0.00 -0.128 NA ATOM 42 N LIG 1 -6.255 3.207 -0.643 0.00 0.00 -0.246 NA BRANCH 40 43 ATOM 43 C LIG 1 -5.162 4.019 1.396 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -4.992 5.330 0.955 0.00 0.00 +0.120 A ATOM 45 N LIG 1 -4.758 6.394 1.766 0.00 0.00 -0.263 NA ATOM 46 C LIG 1 -4.708 6.144 3.090 0.00 0.00 +0.111 A ATOM 47 C LIG 1 -4.882 4.885 3.639 0.00 0.00 +0.020 A ATOM 48 C LIG 1 -5.115 3.812 2.780 0.00 0.00 +0.013 A ENDBRANCH 40 43 BRANCH 34 49 ATOM 49 C LIG 1 -7.383 2.549 -2.707 0.00 0.00 +0.059 C BRANCH 49 51 ATOM 50 C LIG 1 -7.441 3.300 -5.108 0.00 0.00 +0.004 C ATOM 51 C LIG 1 -6.560 3.020 -3.902 0.00 0.00 +0.003 C ENDBRANCH 49 51 ENDBRANCH 34 49 ENDBRANCH 33 37 BRANCH 33 52 ATOM 52 C LIG 1 -3.840 -2.802 0.227 0.00 0.00 +0.057 C BRANCH 52 53 ATOM 53 C LIG 1 -3.344 -3.665 1.361 0.00 0.00 -0.028 A ATOM 54 C LIG 1 -3.745 -3.459 2.678 0.00 0.00 +0.114 A ATOM 55 N LIG 1 -3.301 -4.184 3.726 0.00 0.00 -0.263 NA ATOM 56 C LIG 1 -2.452 -5.197 3.456 0.00 0.00 +0.111 A ATOM 57 C LIG 1 -2.023 -5.514 2.179 0.00 0.00 +0.020 A ATOM 58 C LIG 1 -2.482 -4.738 1.119 0.00 0.00 +0.006 A ENDBRANCH 52 53 ENDBRANCH 33 52 ENDBRANCH 1 33 TORSDOF 19