REMARK Name = BDB043894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.451 1.494 1.303 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.261 0.271 1.260 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.264 -0.270 0.402 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.285 0.040 2.160 0.00 0.00 +0.213 C ATOM 5 O LIG 1 -2.527 0.774 3.109 0.00 0.00 -0.276 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.076 -1.210 1.831 0.00 0.00 +0.098 C BRANCH 6 7 ATOM 7 C LIG 1 -4.041 -1.593 2.956 0.00 0.00 +0.042 C BRANCH 7 8 ATOM 8 C LIG 1 -4.926 -2.818 2.672 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 O LIG 1 -4.162 -3.807 1.971 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 -4.552 -4.676 2.171 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -6.235 -2.477 1.908 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 N LIG 1 -5.936 -1.972 0.574 0.00 0.00 -0.275 N ATOM 13 H LIG 1 -5.341 -2.513 -0.039 0.00 0.00 +0.152 HD ATOM 14 C LIG 1 -6.569 -0.902 0.023 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.372 -0.188 0.599 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.147 -0.762 -1.254 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.711 0.273 -2.100 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -5.961 0.138 -3.434 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.202 0.020 -2.349 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -6.455 1.675 -1.534 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.153 -3.720 1.822 0.00 0.00 +0.060 C BRANCH 21 22 ATOM 22 C LIG 1 -8.515 -3.456 1.222 0.00 0.00 -0.046 A ATOM 23 C LIG 1 -9.466 -2.691 1.913 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -10.718 -2.438 1.350 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -11.035 -2.950 0.093 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.100 -3.715 -0.601 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.846 -3.967 -0.041 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 -1.165 2.691 0.630 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -1.436 2.747 -0.894 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -2.294 1.600 -1.459 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -1.508 0.660 -2.365 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -0.879 1.399 -3.549 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -0.486 2.844 -3.232 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -0.190 3.036 -1.748 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 35 ATOM 35 C LIG 1 0.991 1.161 0.854 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.472 0.068 1.669 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.692 -0.473 1.896 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.966 2.319 1.050 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 4.366 2.633 0.928 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.296 2.797 1.926 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.268 2.063 0.319 0.00 0.00 +0.216 C ATOM 42 O LIG 1 3.343 1.452 -0.744 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 5.719 2.349 0.433 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 6.087 0.977 1.039 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.627 -0.087 0.291 0.00 0.00 -0.310 N ATOM 46 H LIG 1 4.917 0.119 -0.411 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 6.642 0.855 2.128 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 5.736 -1.448 0.756 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 7.084 -2.040 0.437 0.00 0.00 -0.030 A ATOM 50 C LIG 1 8.100 -2.052 1.403 0.00 0.00 +0.005 A ATOM 51 C LIG 1 9.356 -2.591 1.110 0.00 0.00 +0.005 A ATOM 52 C LIG 1 9.624 -3.124 -0.158 0.00 0.00 -0.034 A ATOM 53 C LIG 1 8.615 -3.092 -1.131 0.00 0.00 +0.005 A ATOM 54 C LIG 1 7.358 -2.555 -0.837 0.00 0.00 +0.005 A BRANCH 52 55 ATOM 55 C LIG 1 10.978 -3.701 -0.479 0.00 0.00 +0.113 C BRANCH 55 56 ATOM 56 N LIG 1 11.722 -2.835 -1.386 0.00 0.00 -0.326 NA ATOM 57 H LIG 1 12.678 -3.175 -1.463 0.00 0.00 +0.119 HD ATOM 58 H LIG 1 11.779 -1.905 -0.973 0.00 0.00 +0.119 HD ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 59 ATOM 59 C LIG 1 6.675 3.469 0.867 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 8.831 2.317 0.075 0.00 0.00 +0.007 C ATOM 61 C LIG 1 7.960 3.572 0.018 0.00 0.00 -0.015 C ATOM 62 C LIG 1 8.779 4.785 0.469 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 43 59 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 1 35 TORSDOF 25