REMARK Name = BDB060645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.854 -0.138 -0.362 0.00 0.00 +0.223 A ATOM 2 N LIG 1 -0.914 -0.157 -1.691 0.00 0.00 -0.181 NA ATOM 3 C LIG 1 0.199 0.090 -2.377 0.00 0.00 +0.223 A ATOM 4 N LIG 1 1.355 0.359 -1.783 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.344 0.333 -0.458 0.00 0.00 +0.169 A ATOM 6 N LIG 1 0.272 0.107 0.293 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.670 -0.018 2.565 0.00 0.00 +0.282 C ATOM 8 N LIG 1 -4.492 -0.046 1.795 0.00 0.00 -0.292 N ATOM 9 C LIG 1 -4.487 -0.615 0.441 0.00 0.00 +0.127 C ATOM 10 C LIG 1 -3.260 -0.176 -0.377 0.00 0.00 +0.127 C ATOM 11 N LIG 1 -2.015 -0.412 0.372 0.00 0.00 -0.297 N ATOM 12 C LIG 1 -2.000 0.137 1.740 0.00 0.00 +0.127 C ATOM 13 C LIG 1 -3.247 -0.295 2.528 0.00 0.00 +0.127 C ATOM 14 O LIG 1 -5.629 -0.255 3.772 0.00 0.00 -0.267 OA BRANCH 7 19 ATOM 15 C LIG 1 -10.453 0.019 1.692 0.00 0.00 +0.079 A ATOM 16 C LIG 1 -9.092 0.323 1.588 0.00 0.00 +0.148 A ATOM 17 C LIG 1 -8.579 1.221 0.656 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -7.176 1.248 0.870 0.00 0.00 +0.063 A ATOM 19 C LIG 1 -6.902 0.358 1.893 0.00 0.00 +0.191 A ATOM 20 C LIG 1 -9.464 1.872 -0.223 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -10.834 1.593 -0.136 0.00 0.00 +0.002 A ATOM 22 O LIG 1 -8.073 -0.196 2.332 0.00 0.00 -0.449 OA ATOM 23 C LIG 1 -11.320 0.682 0.805 0.00 0.00 +0.017 A BRANCH 15 27 ATOM 24 N LIG 1 -12.040 -1.686 2.354 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -12.293 -2.414 3.011 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -12.319 -1.807 1.391 0.00 0.00 +0.145 HD ATOM 27 C LIG 1 -10.955 -0.928 2.707 0.00 0.00 +0.245 C ATOM 28 O LIG 1 -10.442 -1.052 3.809 0.00 0.00 -0.270 OA ENDBRANCH 15 27 ENDBRANCH 7 19 ENDBRANCH 1 11 BRANCH 3 29 ATOM 29 N LIG 1 0.131 0.117 -3.773 0.00 0.00 -0.295 N ATOM 30 C LIG 1 -0.904 -0.771 -4.331 0.00 0.00 +0.136 C ATOM 31 C LIG 1 -0.970 -0.610 -5.858 0.00 0.00 +0.179 C ATOM 32 O LIG 1 0.309 -0.833 -6.469 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 1.263 0.117 -5.968 0.00 0.00 +0.179 C ATOM 34 C LIG 1 1.436 -0.004 -4.446 0.00 0.00 +0.136 C ENDBRANCH 3 29 BRANCH 5 35 ATOM 35 C LIG 1 2.603 0.625 0.238 0.00 0.00 +0.049 A ATOM 36 C LIG 1 3.879 0.231 -0.204 0.00 0.00 +0.070 A ATOM 37 C LIG 1 5.022 0.616 0.535 0.00 0.00 +0.057 A ATOM 38 C LIG 1 4.884 1.347 1.699 0.00 0.00 +0.125 A ATOM 39 N LIG 1 3.670 1.704 2.153 0.00 0.00 -0.239 NA ATOM 40 C LIG 1 2.579 1.344 1.431 0.00 0.00 +0.125 A BRANCH 36 41 ATOM 41 C LIG 1 4.081 -0.612 -1.442 0.00 0.00 +0.418 C ATOM 42 F LIG 1 5.315 -1.199 -1.479 0.00 0.00 -0.166 F ATOM 43 F LIG 1 4.005 0.106 -2.595 0.00 0.00 -0.166 F ATOM 44 F LIG 1 3.203 -1.645 -1.558 0.00 0.00 -0.166 F ENDBRANCH 36 41 BRANCH 38 45 ATOM 45 N LIG 1 5.907 1.782 2.534 0.00 0.00 -0.269 N ATOM 46 H LIG 1 5.539 2.223 3.368 0.00 0.00 +0.156 HD ATOM 47 C LIG 1 7.263 1.751 2.521 0.00 0.00 +0.232 C ATOM 48 O LIG 1 7.856 2.205 3.510 0.00 0.00 -0.274 OA BRANCH 47 49 ATOM 49 C LIG 1 8.078 1.211 1.350 0.00 0.00 +0.181 C BRANCH 49 50 ATOM 50 N LIG 1 8.100 -0.267 1.326 0.00 0.00 -0.290 NA ATOM 51 C LIG 1 8.821 -0.766 0.131 0.00 0.00 +0.113 C ATOM 52 C LIG 1 10.351 -0.613 0.203 0.00 0.00 +0.175 C ATOM 53 O LIG 1 10.882 -1.233 1.379 0.00 0.00 -0.377 OA ATOM 54 C LIG 1 10.278 -0.690 2.561 0.00 0.00 +0.175 C ATOM 55 C LIG 1 8.749 -0.853 2.525 0.00 0.00 +0.113 C ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 38 45 ENDBRANCH 5 35 TORSDOF 9