REMARK Name = BDB049546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.475 -1.454 -0.792 0.00 0.00 +0.039 C ATOM 2 C LIG 1 2.280 -2.153 -1.608 0.00 0.00 +0.048 C ATOM 3 C LIG 1 3.713 -2.362 -1.321 0.00 0.00 +0.010 A ATOM 4 C LIG 1 4.231 -3.087 -2.398 0.00 0.00 +0.042 A ATOM 5 C LIG 1 5.560 -3.458 -2.480 0.00 0.00 +0.026 A ATOM 6 C LIG 1 6.404 -3.068 -1.438 0.00 0.00 +0.029 A ATOM 7 C LIG 1 5.892 -2.323 -0.359 0.00 0.00 +0.089 A ATOM 8 N LIG 1 3.233 -3.357 -3.327 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.350 -3.870 -4.189 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.537 -1.976 -0.279 0.00 0.00 +0.037 A ATOM 11 C LIG 1 2.013 -2.831 -2.932 0.00 0.00 +0.249 C ATOM 12 O LIG 1 0.963 -2.913 -3.541 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 13 C LIG 1 -2.970 -1.409 -2.917 0.00 0.00 +0.064 C ATOM 14 C LIG 1 -1.954 -1.081 -1.883 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -2.005 -0.254 -0.773 0.00 0.00 +0.061 A ATOM 16 C LIG 1 -0.707 -0.280 -0.167 0.00 0.00 -0.013 A ATOM 17 C LIG 1 -0.313 0.492 1.048 0.00 0.00 +0.047 C ATOM 18 C LIG 1 0.102 -1.113 -0.939 0.00 0.00 +0.044 A ATOM 19 N LIG 1 -0.676 -1.586 -1.969 0.00 0.00 -0.358 N ATOM 20 H LIG 1 -0.348 -2.186 -2.723 0.00 0.00 +0.166 HD BRANCH 15 21 ATOM 21 C LIG 1 -3.145 0.544 -0.339 0.00 0.00 +0.249 C ATOM 22 N LIG 1 -4.159 -0.128 0.318 0.00 0.00 -0.293 N ATOM 23 C LIG 1 -5.270 0.612 0.915 0.00 0.00 +0.090 C ATOM 24 C LIG 1 -5.852 -0.369 1.942 0.00 0.00 +0.025 C ATOM 25 C LIG 1 -5.526 -1.739 1.351 0.00 0.00 +0.021 C ATOM 26 C LIG 1 -4.162 -1.531 0.708 0.00 0.00 +0.108 C ATOM 27 O LIG 1 -3.163 1.760 -0.507 0.00 0.00 -0.270 OA BRANCH 23 28 ATOM 28 C LIG 1 -6.306 1.048 -0.152 0.00 0.00 +0.106 C BRANCH 28 29 ATOM 29 N LIG 1 -7.153 2.174 0.277 0.00 0.00 -0.301 NA ATOM 30 C LIG 1 -8.248 2.393 -0.675 0.00 0.00 +0.084 C ATOM 31 C LIG 1 -8.696 3.817 -0.384 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -7.456 4.524 0.150 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -6.395 3.438 0.268 0.00 0.00 +0.084 C ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 15 21 ENDBRANCH 1 18 BRANCH 7 34 ATOM 34 S LIG 1 6.984 -1.799 0.955 0.00 0.00 +0.001 S ATOM 35 O LIG 1 8.193 -2.590 0.836 0.00 0.00 -0.169 OA ATOM 36 O LIG 1 6.197 -1.836 2.167 0.00 0.00 -0.169 OA BRANCH 34 37 ATOM 37 C LIG 1 7.313 -0.097 0.489 0.00 0.00 +0.209 C BRANCH 37 38 ATOM 38 C LIG 1 8.160 0.565 1.548 0.00 0.00 +0.011 A ATOM 39 C LIG 1 7.569 1.286 2.610 0.00 0.00 +0.047 A ATOM 40 CL LIG 1 5.855 1.479 2.755 0.00 0.00 -0.083 Cl ATOM 41 C LIG 1 8.353 1.913 3.586 0.00 0.00 +0.020 A ATOM 42 C LIG 1 9.740 1.829 3.531 0.00 0.00 +0.003 A ATOM 43 C LIG 1 10.346 1.111 2.502 0.00 0.00 +0.020 A ATOM 44 C LIG 1 9.567 0.494 1.514 0.00 0.00 +0.047 A ATOM 45 CL LIG 1 10.420 -0.305 0.236 0.00 0.00 -0.083 Cl ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 7 34 TORSDOF 7