REMARK Name = BDB028896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.705 -0.007 -1.024 0.00 0.00 +0.017 A ATOM 2 C LIG 1 2.727 -1.329 -0.507 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.627 -1.993 -1.004 0.00 0.00 +0.149 A ATOM 4 N LIG 1 1.217 -3.250 -0.718 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 2.008 -3.861 0.117 0.00 0.00 +0.204 A ATOM 6 N LIG 1 3.160 -3.335 0.688 0.00 0.00 -0.302 N ATOM 7 C LIG 1 3.966 -4.139 1.582 0.00 0.00 +0.153 C ATOM 8 N LIG 1 0.964 -1.144 -1.846 0.00 0.00 -0.322 N ATOM 9 C LIG 1 3.613 -2.042 0.391 0.00 0.00 +0.263 A ATOM 10 O LIG 1 4.666 -1.570 0.816 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 1.606 0.072 -1.865 0.00 0.00 +0.097 A ENDROOT BRANCH 1 16 ATOM 12 C LIG 1 4.791 3.068 2.309 0.00 0.00 +0.050 C ATOM 13 C LIG 1 4.576 2.644 0.885 0.00 0.00 +0.027 A ATOM 14 C LIG 1 3.761 1.551 0.584 0.00 0.00 +0.138 A ATOM 15 F LIG 1 3.138 0.911 1.588 0.00 0.00 -0.204 F ATOM 16 C LIG 1 3.561 1.129 -0.738 0.00 0.00 +0.021 A ATOM 17 C LIG 1 4.178 1.829 -1.784 0.00 0.00 +0.028 A ATOM 18 C LIG 1 4.985 2.939 -1.510 0.00 0.00 +0.079 A ATOM 19 C LIG 1 5.192 3.327 -0.173 0.00 0.00 +0.135 A BRANCH 18 20 ATOM 20 C LIG 1 5.632 3.713 -2.606 0.00 0.00 +0.245 C ATOM 21 O LIG 1 6.556 4.485 -2.364 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 5.144 3.587 -3.875 0.00 0.00 -0.325 N ATOM 23 H LIG 1 5.532 4.221 -4.566 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 4.236 3.194 -4.076 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 19 25 ATOM 25 O LIG 1 5.992 4.394 0.159 0.00 0.00 -0.506 OA ATOM 26 H LIG 1 6.456 4.701 -0.653 0.00 0.00 +0.292 HD ENDBRANCH 19 25 ENDBRANCH 1 16 BRANCH 8 27 ATOM 27 C LIG 1 -0.245 -1.478 -2.578 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 -1.492 -1.154 -1.781 0.00 0.00 +0.237 C ATOM 29 N LIG 1 -1.651 -1.927 -0.646 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -0.858 -2.516 -0.383 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -2.260 -0.275 -2.166 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 -2.684 -1.833 0.323 0.00 0.00 +0.057 A ATOM 33 C LIG 1 -2.541 -2.503 1.539 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -1.155 -3.466 1.915 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -3.551 -2.375 2.474 0.00 0.00 +0.134 A ATOM 36 N LIG 1 -4.671 -1.637 2.285 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 -4.828 -0.986 1.113 0.00 0.00 +0.123 A ATOM 38 C LIG 1 -3.854 -1.093 0.115 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 -5.984 -0.254 0.921 0.00 0.00 -0.311 N ATOM 40 C LIG 1 -6.979 -0.257 2.003 0.00 0.00 +0.134 C ATOM 41 C LIG 1 -8.283 0.380 1.496 0.00 0.00 +0.178 C ATOM 42 O LIG 1 -8.142 1.732 1.028 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -6.794 2.073 0.680 0.00 0.00 +0.178 C ATOM 44 C LIG 1 -6.005 0.920 0.036 0.00 0.00 +0.134 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7