REMARK Name = BDB028978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.186 4.065 0.629 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -1.979 2.994 -0.086 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -3.371 3.124 -0.119 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -4.039 4.247 0.518 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -4.190 2.165 -0.742 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -5.416 2.220 -0.763 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -3.450 1.086 -1.357 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -3.820 -0.070 -2.096 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -2.640 -0.729 -2.405 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -1.591 -0.039 -1.845 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.079 1.093 -1.243 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -1.310 2.018 -0.630 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -5.120 -0.555 -2.526 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -5.479 -1.893 -2.310 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -6.732 -2.373 -2.722 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -7.618 -1.510 -3.390 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -7.259 -0.174 -3.602 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -8.318 0.927 -4.409 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -6.019 0.301 -3.169 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -7.128 -3.785 -2.479 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.066 -4.284 -3.094 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -6.459 -4.501 -1.527 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -6.833 -5.417 -1.312 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -5.873 -4.072 -0.825 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -8.842 -1.938 -3.847 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -8.895 -2.914 -3.737 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 8 13 BRANCH 10 27 ATOM 27 C LIG 1 -0.181 -0.378 -1.954 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 0.153 -1.828 -1.644 0.00 0.00 +0.237 C ATOM 29 N LIG 1 1.022 -2.148 -0.629 0.00 0.00 -0.283 N ATOM 30 H LIG 1 1.468 -3.046 -0.784 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -0.231 -2.749 -2.372 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 1.553 -1.312 0.371 0.00 0.00 +0.057 A ATOM 33 C LIG 1 0.771 -0.591 1.269 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -0.931 -0.790 1.416 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 1.434 0.197 2.188 0.00 0.00 +0.134 A ATOM 36 N LIG 1 2.783 0.282 2.281 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 3.556 -0.465 1.461 0.00 0.00 +0.123 A ATOM 38 C LIG 1 2.947 -1.287 0.511 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 4.930 -0.397 1.620 0.00 0.00 -0.310 N ATOM 40 C LIG 1 5.477 0.723 2.423 0.00 0.00 +0.086 C ATOM 41 C LIG 1 5.680 0.274 3.871 0.00 0.00 +0.029 C ATOM 42 C LIG 1 6.786 1.279 1.788 0.00 0.00 +0.106 C ATOM 43 N LIG 1 7.843 0.313 1.429 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 8.953 0.320 2.374 0.00 0.00 +0.105 C ATOM 45 C LIG 1 7.306 -1.045 1.242 0.00 0.00 +0.103 C ATOM 46 C LIG 1 5.858 -1.079 0.707 0.00 0.00 +0.122 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 10 27 TORSDOF 7