REMARK Name = BDB040420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.323 3.169 1.090 0.00 0.00 +0.223 C ATOM 2 N LIG 1 -0.237 3.460 0.281 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -0.352 3.352 -0.720 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.226 3.065 2.309 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -3.769 2.582 1.330 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -2.661 2.972 0.328 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -3.034 4.341 -0.279 0.00 0.00 +0.025 C BRANCH 6 8 ATOM 8 C LIG 1 -2.534 1.839 -0.709 0.00 0.00 -0.031 A ATOM 9 C LIG 1 -1.895 0.635 -0.350 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -1.740 -0.401 -1.271 0.00 0.00 +0.048 A ATOM 11 C LIG 1 -2.254 -0.279 -2.557 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -2.913 0.892 -2.925 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -3.053 1.940 -2.010 0.00 0.00 +0.005 A BRANCH 10 14 ATOM 14 N LIG 1 -1.123 -1.619 -0.866 0.00 0.00 -0.221 N ATOM 15 H LIG 1 -0.602 -2.096 -1.605 0.00 0.00 +0.173 HD BRANCH 14 16 ATOM 16 S LIG 1 -2.109 -2.764 -0.100 0.00 0.00 +0.040 S ATOM 17 O LIG 1 -3.502 -2.489 -0.358 0.00 0.00 -0.155 OA ATOM 18 O LIG 1 -1.519 -4.043 -0.439 0.00 0.00 -0.155 OA ATOM 19 C LIG 1 -1.757 -2.456 1.616 0.00 0.00 +0.218 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 6 8 ENDBRANCH 1 6 BRANCH 2 20 ATOM 20 C LIG 1 1.110 3.429 0.801 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 1.666 2.029 0.737 0.00 0.00 -0.028 A ATOM 22 C LIG 1 1.511 1.155 1.815 0.00 0.00 +0.025 A ATOM 23 C LIG 1 1.980 -0.163 1.748 0.00 0.00 +0.047 A ATOM 24 CL LIG 1 1.694 -1.140 3.150 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 2.628 -0.659 0.598 0.00 0.00 +0.001 A ATOM 26 C LIG 1 2.754 0.230 -0.490 0.00 0.00 +0.047 A ATOM 27 CL LIG 1 3.457 -0.233 -2.004 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 2.287 1.550 -0.416 0.00 0.00 +0.025 A BRANCH 25 29 ATOM 29 C LIG 1 3.143 -2.095 0.548 0.00 0.00 +0.108 C ATOM 30 C LIG 1 4.607 -2.204 0.135 0.00 0.00 +0.227 C ATOM 31 O LIG 1 5.479 -1.448 0.557 0.00 0.00 -0.275 OA ATOM 32 N LIG 1 4.941 -3.256 -0.685 0.00 0.00 -0.256 N ATOM 33 H LIG 1 5.916 -3.317 -0.950 0.00 0.00 +0.157 HD ATOM 34 C LIG 1 4.199 -4.383 -0.932 0.00 0.00 +0.219 C ATOM 35 O LIG 1 4.683 -5.348 -1.518 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 2.798 -4.398 -0.371 0.00 0.00 +0.097 C ATOM 37 C LIG 1 2.229 -2.994 -0.292 0.00 0.00 +0.027 C ENDBRANCH 25 29 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 7