REMARK Name = BDB043603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.387 0.493 0.238 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.443 -0.441 -0.376 0.00 0.00 +0.235 C ATOM 3 N LIG 1 2.636 0.163 -0.706 0.00 0.00 -0.308 N ATOM 4 H LIG 1 2.819 1.102 -0.357 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.241 -1.647 -0.524 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.786 -0.543 -1.269 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.520 -1.055 -2.709 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.458 0.052 -3.792 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.479 -0.569 -5.210 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.087 -0.668 -5.822 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.437 0.708 -5.972 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.888 1.709 -4.908 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.265 1.010 -3.606 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.306 -1.678 -0.333 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 5.572 -2.174 -0.788 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 5.390 -2.845 -1.471 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.452 -1.270 1.138 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 5.096 0.092 1.331 0.00 0.00 +0.218 C ATOM 19 N LIG 1 6.470 0.200 1.389 0.00 0.00 -0.297 N ATOM 20 C LIG 1 7.434 -0.908 1.312 0.00 0.00 +0.139 C ATOM 21 C LIG 1 8.693 -0.593 2.146 0.00 0.00 +0.137 C ATOM 22 O LIG 1 9.367 0.600 1.705 0.00 0.00 -0.373 OA ATOM 23 C LIG 1 8.516 1.560 1.064 0.00 0.00 +0.179 C ATOM 24 C LIG 1 7.070 1.526 1.564 0.00 0.00 +0.136 C ATOM 25 O LIG 1 4.367 1.089 1.410 0.00 0.00 -0.276 OA BRANCH 21 26 ATOM 26 C LIG 1 9.685 -1.762 2.092 0.00 0.00 +0.048 C BRANCH 26 27 ATOM 27 C LIG 1 10.936 -1.572 2.957 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 10.650 -1.544 4.388 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 10.030 -2.312 4.641 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 10.170 -0.677 4.627 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 N LIG 1 -0.901 -0.203 0.167 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -0.871 -1.201 0.341 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -2.048 0.399 -0.288 0.00 0.00 +0.217 C ATOM 34 O LIG 1 -2.075 1.563 -0.682 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.322 -0.438 -0.179 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 C LIG 1 -3.174 -1.754 -0.973 0.00 0.00 +0.048 C BRANCH 36 37 ATOM 37 C LIG 1 -4.407 -2.636 -1.027 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -5.582 -2.285 -1.752 0.00 0.00 -0.015 A ATOM 39 C LIG 1 -6.707 -3.149 -1.685 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -7.893 -2.819 -2.362 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -7.986 -1.654 -3.121 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -6.890 -0.810 -3.221 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -6.636 -4.338 -0.946 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -5.470 -4.695 -0.278 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -5.705 -1.123 -2.550 0.00 0.00 +0.009 A ATOM 46 C LIG 1 -4.365 -3.852 -0.317 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -3.637 -0.598 1.325 0.00 0.00 +0.048 C BRANCH 47 48 ATOM 48 C LIG 1 -5.110 -0.669 1.692 0.00 0.00 -0.039 A ATOM 49 C LIG 1 -6.005 0.430 1.530 0.00 0.00 -0.015 A ATOM 50 C LIG 1 -7.364 0.265 1.907 0.00 0.00 -0.018 A ATOM 51 C LIG 1 -8.274 1.326 1.758 0.00 0.00 +0.008 A ATOM 52 C LIG 1 -7.869 2.554 1.242 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -6.547 2.737 0.867 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -7.804 -0.956 2.433 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -6.921 -2.014 2.611 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -5.628 1.695 1.021 0.00 0.00 +0.009 A ATOM 57 C LIG 1 -5.585 -1.869 2.253 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 58 ATOM 58 C LIG 1 0.767 0.819 1.691 0.00 0.00 +0.120 C BRANCH 58 60 ATOM 59 C LIG 1 -1.090 2.388 2.802 0.00 0.00 -0.081 C ATOM 60 C LIG 1 -0.231 1.688 2.336 0.00 0.00 -0.098 C BRANCH 59 61 ATOM 61 C LIG 1 -2.176 3.248 3.287 0.00 0.00 +0.205 C BRANCH 61 62 ATOM 62 N LIG 1 -2.951 3.715 2.147 0.00 0.00 -0.344 N ATOM 63 H LIG 1 -2.369 3.798 1.317 0.00 0.00 +0.163 HD BRANCH 62 66 ATOM 64 N LIG 1 -4.022 5.585 1.350 0.00 0.00 -0.267 NA ATOM 65 H LIG 1 -3.309 5.456 0.629 0.00 0.00 +0.190 HD ATOM 66 C LIG 1 -3.909 4.683 2.265 0.00 0.00 +0.215 C BRANCH 66 67 ATOM 67 N LIG 1 -4.726 4.529 3.349 0.00 0.00 -0.197 N ATOM 68 H LIG 1 -5.131 3.604 3.358 0.00 0.00 +0.197 HD BRANCH 67 69 ATOM 69 N LIG 1 -5.612 5.517 3.575 0.00 0.00 +0.133 N ATOM 70 O LIG 1 -5.173 6.638 3.842 0.00 0.00 -0.108 OA ATOM 71 O LIG 1 -6.785 5.141 3.631 0.00 0.00 -0.108 OA ENDBRANCH 67 69 ENDBRANCH 66 67 ENDBRANCH 62 66 ENDBRANCH 61 62 ENDBRANCH 59 61 ENDBRANCH 58 60 ENDBRANCH 1 58 TORSDOF 24