REMARK Name = BDB001569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.518 0.970 -1.708 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.453 0.154 -2.251 0.00 0.00 -0.291 N ATOM 3 C LIG 1 0.571 -1.307 -2.165 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.643 -1.637 -3.208 0.00 0.00 +0.031 C ATOM 5 C LIG 1 2.560 -0.418 -3.186 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.611 0.739 -2.909 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.414 2.201 -1.743 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.999 -1.717 -0.771 0.00 0.00 +0.100 A ATOM 9 S LIG 1 0.155 -2.963 0.062 0.00 0.00 -0.070 S ATOM 10 C LIG 1 1.118 -2.686 1.463 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.067 -1.697 1.186 0.00 0.00 +0.104 A ATOM 12 C LIG 1 2.975 -1.338 2.210 0.00 0.00 +0.099 A ATOM 13 N LIG 1 2.929 -1.976 3.418 0.00 0.00 -0.253 NA ATOM 14 C LIG 1 1.979 -2.909 3.641 0.00 0.00 +0.112 A ATOM 15 C LIG 1 1.040 -3.309 2.711 0.00 0.00 +0.037 A ATOM 16 N LIG 1 2.000 -1.183 -0.107 0.00 0.00 -0.240 NA BRANCH 12 17 ATOM 17 C LIG 1 4.035 -0.349 2.005 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.793 1.003 1.691 0.00 0.00 +0.050 A ATOM 19 CL LIG 1 2.195 1.659 1.578 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 4.856 1.898 1.497 0.00 0.00 +0.020 A ATOM 21 C LIG 1 6.175 1.465 1.620 0.00 0.00 +0.001 A ATOM 22 C LIG 1 6.436 0.138 1.949 0.00 0.00 +0.001 A ATOM 23 C LIG 1 5.377 -0.756 2.138 0.00 0.00 +0.011 A ENDBRANCH 12 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.761 0.319 -1.058 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -3.045 0.479 -1.904 0.00 0.00 +0.023 C ATOM 26 C LIG 1 -2.874 -0.007 -3.346 0.00 0.00 +0.034 C ATOM 27 C LIG 1 -4.199 0.039 -4.106 0.00 0.00 +0.160 C ATOM 28 O LIG 1 -5.120 0.992 -3.579 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -4.485 2.184 -3.139 0.00 0.00 +0.160 C ATOM 30 C LIG 1 -3.635 1.902 -1.902 0.00 0.00 +0.034 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -2.413 0.209 1.336 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -1.904 0.909 0.269 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -1.640 1.886 0.365 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -2.788 -0.960 1.232 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -2.543 1.024 2.651 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -1.222 1.671 3.067 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -2.224 -0.709 4.380 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -3.162 0.188 3.713 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -3.865 -0.394 3.248 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7