REMARK Name = BDB041844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.619 -0.484 1.148 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.792 -0.066 -0.327 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.908 -0.931 -0.969 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.855 -0.408 -1.563 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.745 -2.334 -0.872 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.931 -2.784 0.185 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.515 -4.074 0.517 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.118 -4.123 1.822 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.992 -2.846 2.182 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.452 -1.965 1.191 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.928 0.786 1.985 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.161 0.247 1.280 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.426 0.109 1.878 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.576 0.515 3.216 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.497 1.028 3.934 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.750 1.154 3.325 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.278 0.882 1.302 0.00 0.00 +0.142 C BRANCH 17 19 ATOM 18 C LIG 1 4.447 1.944 2.045 0.00 0.00 +0.244 C ATOM 19 N LIG 1 3.094 2.022 1.727 0.00 0.00 -0.296 N ATOM 20 C LIG 1 2.582 3.340 1.374 0.00 0.00 +0.132 C ATOM 21 O LIG 1 5.149 2.945 2.186 0.00 0.00 -0.270 OA BRANCH 18 23 ATOM 22 C LIG 1 4.634 -0.129 3.305 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.067 0.600 2.260 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.264 0.208 1.402 0.00 0.00 +0.088 C ATOM 25 C LIG 1 7.441 1.173 1.673 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 5.899 0.063 -0.026 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 7.031 0.170 -0.976 0.00 0.00 +0.116 C ATOM 28 C LIG 1 6.601 -0.297 -2.386 0.00 0.00 +0.135 C ATOM 29 O LIG 1 6.371 -1.765 -2.358 0.00 0.00 -0.371 OA ATOM 30 C LIG 1 5.028 -1.424 -1.823 0.00 0.00 +0.135 C ATOM 31 C LIG 1 5.088 -0.140 -2.694 0.00 0.00 +0.065 C ATOM 32 C LIG 1 5.140 -1.185 -0.301 0.00 0.00 +0.116 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -2.334 -5.223 -0.300 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -2.281 -6.491 0.296 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -2.086 -7.629 -0.490 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -1.914 -7.505 -1.867 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.927 -6.242 -2.459 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -2.129 -5.102 -1.679 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.123 1.348 -0.465 0.00 0.00 -0.298 N ATOM 40 H LIG 1 -4.097 1.639 -0.386 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -2.319 2.226 -1.155 0.00 0.00 +0.265 C ATOM 42 O LIG 1 -1.184 1.954 -1.536 0.00 0.00 -0.268 OA BRANCH 41 43 ATOM 43 C LIG 1 -2.956 3.527 -1.400 0.00 0.00 +0.147 A ATOM 44 N LIG 1 -4.215 3.796 -0.988 0.00 0.00 -0.166 NA ATOM 45 N LIG 1 -4.416 5.058 -1.392 0.00 0.00 -0.268 N ATOM 46 C LIG 1 -3.366 5.609 -2.058 0.00 0.00 +0.109 A ATOM 47 C LIG 1 -2.391 4.642 -2.075 0.00 0.00 +0.054 A BRANCH 45 48 ATOM 48 C LIG 1 -5.698 5.759 -1.161 0.00 0.00 +0.107 C ATOM 49 C LIG 1 -5.778 7.079 -0.427 0.00 0.00 +0.029 C ATOM 50 C LIG 1 -6.330 5.838 0.208 0.00 0.00 +0.029 C ENDBRANCH 45 48 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 51 ATOM 51 C LIG 1 -4.784 -3.165 -1.496 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -4.770 -3.119 -3.021 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11