REMARK Name = BDB042124 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.168 -1.783 2.246 0.00 0.00 +0.119 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.455 0.338 1.249 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.130 -0.685 0.375 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.790 -1.133 -0.540 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.779 -1.134 0.727 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.300 -0.312 1.745 0.00 0.00 -0.018 A ATOM 7 C LIG 1 2.029 -0.506 2.261 0.00 0.00 +0.010 A ATOM 8 C LIG 1 1.240 -1.543 1.730 0.00 0.00 -0.033 A ATOM 9 C LIG 1 1.754 -2.363 0.694 0.00 0.00 +0.005 A ATOM 10 C LIG 1 3.036 -2.161 0.180 0.00 0.00 +0.014 A ATOM 11 C LIG 1 4.321 0.721 2.081 0.00 0.00 +0.144 C BRANCH 2 18 ATOM 12 O LIG 1 9.071 0.887 -2.224 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 8.383 0.957 -1.208 0.00 0.00 +0.219 C ATOM 14 N LIG 1 7.422 1.927 -1.088 0.00 0.00 -0.255 N ATOM 15 H LIG 1 7.295 2.507 -1.905 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 6.508 2.104 -0.083 0.00 0.00 +0.240 C ATOM 17 O LIG 1 5.600 2.930 -0.199 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.631 1.198 1.142 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.983 0.495 1.246 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.542 -0.017 -0.070 0.00 0.00 +0.098 C ENDBRANCH 2 18 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 N LIG 1 -1.188 -1.602 1.204 0.00 0.00 -0.296 NA ATOM 22 C LIG 1 -2.491 -2.129 1.654 0.00 0.00 +0.100 C ATOM 23 C LIG 1 -3.614 -1.905 0.613 0.00 0.00 +0.100 C ATOM 24 N LIG 1 -3.747 -0.481 0.269 0.00 0.00 -0.289 NA ATOM 25 C LIG 1 -2.459 0.033 -0.216 0.00 0.00 +0.100 C ATOM 26 C LIG 1 -1.339 -0.179 0.829 0.00 0.00 +0.100 C BRANCH 24 27 ATOM 27 C LIG 1 -4.926 -0.170 -0.573 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 C LIG 1 -4.899 -0.807 -1.966 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -4.099 -0.319 -3.010 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -4.138 -0.954 -4.243 0.00 0.00 +0.111 A ATOM 31 N LIG 1 -4.915 -2.025 -4.513 0.00 0.00 -0.263 NA ATOM 32 C LIG 1 -5.674 -2.491 -3.499 0.00 0.00 +0.111 A ATOM 33 C LIG 1 -5.698 -1.931 -2.231 0.00 0.00 +0.025 A ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 -5.319 1.321 -0.507 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -5.896 2.012 -1.588 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -6.281 3.352 -1.470 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.126 4.021 -0.257 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.597 3.349 0.839 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.205 2.014 0.717 0.00 0.00 +0.005 A ENDBRANCH 27 34 ENDBRANCH 24 27 ENDBRANCH 1 21 TORSDOF 6