REMARK Name = BDB049684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.589 -0.941 2.362 0.00 0.00 +0.116 A ATOM 2 C LIG 1 -2.217 -1.163 2.227 0.00 0.00 +0.140 A ATOM 3 N LIG 1 -1.473 -1.587 3.267 0.00 0.00 -0.220 NA ATOM 4 C LIG 1 -2.110 -1.822 4.419 0.00 0.00 +0.225 A ATOM 5 N LIG 1 -3.418 -1.667 4.635 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -4.158 -1.239 3.600 0.00 0.00 +0.133 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.879 0.490 0.408 0.00 0.00 -0.309 N ATOM 8 H LIG 1 -2.910 0.769 0.542 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.440 -0.438 1.259 0.00 0.00 +0.251 C ATOM 10 O LIG 1 -5.596 -0.833 1.147 0.00 0.00 -0.270 OA BRANCH 7 11 ATOM 11 C LIG 1 -4.622 1.082 -0.690 0.00 0.00 +0.132 C BRANCH 11 12 ATOM 12 C LIG 1 -4.700 0.165 -1.915 0.00 0.00 +0.178 C BRANCH 12 14 ATOM 13 C LIG 1 -4.472 1.643 -3.767 0.00 0.00 +0.194 C ATOM 14 O LIG 1 -5.341 0.803 -3.019 0.00 0.00 -0.381 OA ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 6 15 ATOM 15 N LIG 1 -5.522 -1.041 3.879 0.00 0.00 -0.342 N ATOM 16 H LIG 1 -6.071 -1.456 3.120 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 -5.739 -0.049 3.846 0.00 0.00 +0.144 HD ENDBRANCH 6 15 BRANCH 2 18 ATOM 18 N LIG 1 -1.583 -0.963 0.968 0.00 0.00 -0.299 N ATOM 19 H LIG 1 -2.080 -1.511 0.268 0.00 0.00 +0.154 HD BRANCH 18 20 ATOM 20 C LIG 1 -0.200 -0.899 0.683 0.00 0.00 +0.034 A ATOM 21 C LIG 1 0.742 -0.412 1.600 0.00 0.00 +0.047 A ATOM 22 C LIG 1 2.092 -0.304 1.255 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 3.207 0.268 2.443 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 2.511 -0.643 -0.033 0.00 0.00 +0.139 A ATOM 25 C LIG 1 1.589 -1.115 -0.964 0.00 0.00 +0.049 A ATOM 26 C LIG 1 0.240 -1.222 -0.612 0.00 0.00 +0.027 A BRANCH 24 27 ATOM 27 O LIG 1 3.830 -0.588 -0.397 0.00 0.00 -0.486 OA BRANCH 27 28 ATOM 28 C LIG 1 4.135 0.679 -0.993 0.00 0.00 +0.264 C BRANCH 28 29 ATOM 29 C LIG 1 5.617 0.738 -1.270 0.00 0.00 -0.010 A ATOM 30 C LIG 1 6.100 0.866 -2.580 0.00 0.00 +0.007 A ATOM 31 C LIG 1 7.474 0.930 -2.824 0.00 0.00 +0.000 A ATOM 32 C LIG 1 8.376 0.868 -1.763 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.907 0.740 -0.457 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.535 0.676 -0.211 0.00 0.00 +0.007 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 18 20 ENDBRANCH 2 18 TORSDOF 10