REMARK Name = BDB007448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.971 1.454 -1.535 0.00 0.00 +0.074 C ATOM 2 C LIG 1 -1.724 0.744 -0.195 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.934 0.667 0.718 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.622 1.229 1.958 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.521 1.304 3.004 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.802 0.799 2.778 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.144 0.257 1.530 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -6.382 -0.208 1.309 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -5.964 0.866 4.047 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -1.328 1.716 1.946 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -0.876 2.205 2.707 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.217 0.196 0.486 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.729 1.528 0.712 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.400 1.891 0.418 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.007 -0.577 -0.602 0.00 0.00 +0.066 C ATOM 16 C LIG 1 -0.431 -0.279 -2.012 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.812 1.115 -2.377 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.028 1.742 -2.179 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -1.860 -1.839 -0.542 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -2.790 -2.179 -1.538 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -3.567 -3.333 -1.419 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.712 -3.718 -2.646 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.435 -4.166 -0.313 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.519 -3.842 0.685 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.740 -2.688 0.572 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.100 -0.467 -2.059 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.844 0.531 -1.464 0.00 0.00 -0.313 N ATOM 28 H LIG 1 1.383 1.180 -0.827 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.610 -1.470 -2.553 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.292 0.448 -1.366 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 3.744 -0.498 -0.236 0.00 0.00 +0.103 C BRANCH 31 32 ATOM 32 N LIG 1 5.201 -0.486 -0.014 0.00 0.00 -0.297 NA ATOM 33 C LIG 1 5.673 0.727 0.692 0.00 0.00 +0.112 C ATOM 34 C LIG 1 5.323 0.763 2.191 0.00 0.00 +0.175 C ATOM 35 O LIG 1 5.790 -0.408 2.871 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 5.267 -1.595 2.260 0.00 0.00 +0.175 C ATOM 37 C LIG 1 5.636 -1.666 0.769 0.00 0.00 +0.112 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 39 ATOM 38 C LIG 1 -2.558 3.588 -2.799 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -2.203 2.972 -1.451 0.00 0.00 +0.017 C ENDBRANCH 1 39 TORSDOF 6