REMARK Name = BDB004272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.853 -1.777 -0.256 0.00 0.00 +0.078 C ATOM 2 C LIG 1 1.557 -2.598 -0.335 0.00 0.00 +0.028 C ATOM 3 C LIG 1 0.719 -2.524 0.946 0.00 0.00 +0.085 C ATOM 4 N LIG 1 0.413 -1.149 1.373 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.681 -0.419 1.557 0.00 0.00 +0.085 C ATOM 6 C LIG 1 2.570 -0.380 0.309 0.00 0.00 +0.028 C ENDROOT BRANCH 1 16 ATOM 7 N LIG 1 11.749 -0.493 -0.109 0.00 0.00 -0.222 N ATOM 8 C LIG 1 10.782 -0.051 -0.968 0.00 0.00 +0.255 C ATOM 9 O LIG 1 10.892 0.669 -1.940 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 9.518 -0.641 -0.528 0.00 0.00 +0.050 A ATOM 11 C LIG 1 9.800 -1.451 0.568 0.00 0.00 +0.050 A ATOM 12 C LIG 1 8.825 -2.171 1.233 0.00 0.00 +0.019 A ATOM 13 C LIG 1 7.536 -2.026 0.740 0.00 0.00 -0.025 A ATOM 14 C LIG 1 6.281 -2.673 1.236 0.00 0.00 +0.143 C ATOM 15 N LIG 1 5.235 -2.074 0.412 0.00 0.00 -0.293 N ATOM 16 C LIG 1 3.931 -2.491 0.569 0.00 0.00 +0.219 C ATOM 17 O LIG 1 3.650 -3.380 1.373 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 5.776 -1.241 -0.665 0.00 0.00 +0.143 C ATOM 19 C LIG 1 7.245 -1.198 -0.372 0.00 0.00 -0.025 A ATOM 20 C LIG 1 8.238 -0.489 -1.035 0.00 0.00 +0.019 A ATOM 21 C LIG 1 11.236 -1.356 0.823 0.00 0.00 +0.255 C ATOM 22 O LIG 1 11.806 -1.938 1.726 0.00 0.00 -0.270 OA BRANCH 7 29 ATOM 23 O LIG 1 14.937 1.807 -3.404 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 14.459 1.262 -2.413 0.00 0.00 +0.219 C ATOM 25 N LIG 1 14.575 -0.090 -2.239 0.00 0.00 -0.255 N ATOM 26 H LIG 1 14.950 -0.565 -3.050 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 13.732 -0.855 -1.472 0.00 0.00 +0.240 C ATOM 28 O LIG 1 13.465 -2.010 -1.800 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 13.171 -0.195 -0.212 0.00 0.00 +0.171 C ATOM 30 C LIG 1 13.536 1.283 -0.069 0.00 0.00 +0.041 C ATOM 31 C LIG 1 13.654 2.024 -1.390 0.00 0.00 +0.098 C ENDBRANCH 7 29 ENDBRANCH 1 16 BRANCH 4 32 ATOM 32 C LIG 1 -0.595 -0.424 0.554 0.00 0.00 +0.060 C ATOM 33 C LIG 1 -1.808 -1.296 0.159 0.00 0.00 +0.038 C ATOM 34 C LIG 1 -2.964 -0.455 -0.381 0.00 0.00 +0.106 C ATOM 35 N LIG 1 -3.423 0.512 0.620 0.00 0.00 -0.330 N ATOM 36 C LIG 1 -2.529 0.785 1.746 0.00 0.00 +0.106 C ATOM 37 C LIG 1 -1.084 0.865 1.260 0.00 0.00 +0.038 C BRANCH 35 38 ATOM 38 C LIG 1 -4.781 0.811 0.698 0.00 0.00 +0.030 A ATOM 39 C LIG 1 -5.593 0.823 -0.447 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -6.961 1.130 -0.392 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -7.574 1.449 0.824 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -6.779 1.445 1.974 0.00 0.00 +0.006 A ATOM 43 C LIG 1 -5.413 1.138 1.907 0.00 0.00 +0.023 A BRANCH 41 44 ATOM 44 C LIG 1 -9.062 1.764 0.933 0.00 0.00 +0.063 C ATOM 45 C LIG 1 -9.948 0.496 1.051 0.00 0.00 +0.068 C ATOM 46 C LIG 1 -11.413 0.948 1.127 0.00 0.00 +0.238 C ATOM 47 O LIG 1 -11.855 1.745 0.025 0.00 0.00 -0.491 OA ATOM 48 C LIG 1 -10.987 2.711 -0.407 0.00 0.00 +0.128 A ATOM 49 C LIG 1 -11.540 3.647 -1.285 0.00 0.00 +0.091 A ATOM 50 C LIG 1 -10.751 4.680 -1.777 0.00 0.00 +0.120 A ATOM 51 C LIG 1 -9.421 4.792 -1.401 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -8.867 3.850 -0.530 0.00 0.00 +0.011 A ATOM 53 C LIG 1 -9.634 2.774 -0.046 0.00 0.00 +0.003 A BRANCH 45 54 ATOM 54 C LIG 1 -9.703 -0.619 0.033 0.00 0.00 -0.040 A ATOM 55 C LIG 1 -8.901 -1.713 0.407 0.00 0.00 +0.004 A ATOM 56 C LIG 1 -8.643 -2.758 -0.482 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -9.183 -2.731 -1.764 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -9.973 -1.655 -2.157 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -10.228 -0.607 -1.267 0.00 0.00 +0.004 A ENDBRANCH 45 54 BRANCH 50 60 ATOM 60 O LIG 1 -11.255 5.617 -2.631 0.00 0.00 -0.507 OA ATOM 61 H LIG 1 -12.195 5.418 -2.782 0.00 0.00 +0.292 HD ENDBRANCH 50 60 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 32 TORSDOF 7