REMARK Name = BDB001354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.203 3.990 -2.327 0.00 0.00 +0.052 A ATOM 2 C LIG 1 -0.634 3.026 -1.750 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -0.291 2.461 -0.502 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.910 1.478 0.331 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -0.114 1.339 1.448 0.00 0.00 +0.091 A ATOM 6 N LIG 1 0.980 2.158 1.307 0.00 0.00 -0.342 N ATOM 7 C LIG 1 0.886 2.874 0.130 0.00 0.00 +0.050 A ATOM 8 C LIG 1 1.734 3.838 -0.441 0.00 0.00 +0.027 A ATOM 9 C LIG 1 1.372 4.388 -1.676 0.00 0.00 +0.021 A ENDROOT BRANCH 1 11 ATOM 10 N LIG 1 -0.400 5.057 -4.614 0.00 0.00 -0.191 NA ATOM 11 C LIG 1 -0.141 4.571 -3.592 0.00 0.00 +0.099 C ENDBRANCH 1 11 BRANCH 6 12 ATOM 12 C LIG 1 2.055 2.247 2.290 0.00 0.00 +0.157 C BRANCH 12 13 ATOM 13 C LIG 1 2.942 1.025 2.259 0.00 0.00 -0.028 A ATOM 14 C LIG 1 2.993 0.155 3.354 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.815 -0.974 3.322 0.00 0.00 +0.046 A ATOM 16 C LIG 1 4.595 -1.260 2.200 0.00 0.00 +0.121 A ATOM 17 C LIG 1 4.559 -0.392 1.111 0.00 0.00 +0.046 A ATOM 18 C LIG 1 3.738 0.741 1.139 0.00 0.00 +0.009 A BRANCH 16 19 ATOM 19 O LIG 1 5.356 -2.390 2.308 0.00 0.00 -0.487 OA BRANCH 19 20 ATOM 20 C LIG 1 5.977 -2.906 1.127 0.00 0.00 +0.264 C BRANCH 20 21 ATOM 21 C LIG 1 7.324 -2.285 0.830 0.00 0.00 -0.010 A ATOM 22 C LIG 1 8.160 -1.827 1.858 0.00 0.00 +0.007 A ATOM 23 C LIG 1 9.412 -1.282 1.567 0.00 0.00 +0.000 A ATOM 24 C LIG 1 9.848 -1.201 0.246 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.034 -1.667 -0.784 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.781 -2.212 -0.495 0.00 0.00 +0.007 A ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 6 12 BRANCH 4 27 ATOM 27 C LIG 1 -2.175 0.730 0.043 0.00 0.00 +0.071 C BRANCH 27 28 ATOM 28 CA LIG 1 -1.978 -0.411 -0.965 0.00 0.00 +0.186 C BRANCH 28 29 ATOM 29 N LIG 1 -3.260 -0.916 -1.460 0.00 0.00 -0.298 N ATOM 30 H LIG 1 -3.669 -1.710 -0.976 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -4.013 -0.209 -2.366 0.00 0.00 +0.248 C ATOM 32 O LIG 1 -3.596 0.806 -2.915 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -5.374 -0.730 -2.680 0.00 0.00 +0.079 A ATOM 34 C LIG 1 -6.127 -1.542 -1.818 0.00 0.00 +0.141 A ATOM 35 C LIG 1 -7.383 -2.022 -2.209 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -7.918 -1.654 -3.442 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -7.197 -0.817 -4.292 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -5.932 -0.358 -3.913 0.00 0.00 +0.017 A BRANCH 34 39 ATOM 39 O LIG 1 -5.662 -1.946 -0.590 0.00 0.00 -0.455 OA BRANCH 39 40 ATOM 40 C LIG 1 -5.849 -1.102 0.488 0.00 0.00 +0.128 A ATOM 41 C LIG 1 -6.599 0.076 0.479 0.00 0.00 +0.046 A ATOM 42 C LIG 1 -6.691 0.853 1.638 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -6.040 0.454 2.804 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.295 -0.723 2.818 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -5.202 -1.500 1.663 0.00 0.00 +0.046 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 46 ATOM 46 C LIG 1 -1.267 -1.576 -0.286 0.00 0.00 +0.326 C ATOM 47 O LIG 1 -1.802 -2.443 0.394 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 OXT LIG 1 0.064 -1.595 -0.492 0.00 0.00 -0.479 OA ATOM 49 HXT LIG 1 0.390 -2.358 0.025 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 28 46 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 14