REMARK Name = BDB062887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.417 2.752 -1.593 0.00 0.00 +0.213 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.977 2.370 0.188 0.00 0.00 -0.013 A ATOM 3 C LIG 1 1.988 3.531 0.971 0.00 0.00 +0.045 A ATOM 4 CL LIG 1 3.265 3.873 2.083 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 0.936 4.449 0.894 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -0.153 4.208 0.052 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -0.199 3.050 -0.732 0.00 0.00 -0.016 A ATOM 8 C LIG 1 0.879 2.150 -0.666 0.00 0.00 +0.012 A BRANCH 2 9 ATOM 9 C LIG 1 3.032 1.298 0.281 0.00 0.00 +0.142 C BRANCH 9 10 ATOM 10 N LIG 1 2.618 0.246 1.196 0.00 0.00 -0.186 NA ATOM 11 H LIG 1 2.381 0.469 2.160 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 S LIG 1 2.351 -1.306 0.671 0.00 0.00 +0.059 S ATOM 13 O LIG 1 1.837 -2.047 1.801 0.00 0.00 -0.153 OA ATOM 14 O LIG 1 1.623 -1.238 -0.577 0.00 0.00 -0.153 OA BRANCH 12 18 ATOM 15 C LIG 1 6.600 -2.772 -0.127 0.00 0.00 +0.120 A ATOM 16 C LIG 1 5.738 -2.502 -1.195 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.434 -2.056 -0.965 0.00 0.00 +0.032 A ATOM 18 C LIG 1 3.995 -1.881 0.347 0.00 0.00 +0.105 A ATOM 19 C LIG 1 4.840 -2.165 1.424 0.00 0.00 +0.032 A ATOM 20 C LIG 1 6.144 -2.609 1.183 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 8.773 -3.464 0.552 0.00 0.00 +0.277 C ATOM 22 O LIG 1 7.851 -3.184 -0.496 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 2 9 ENDBRANCH 1 7 BRANCH 1 23 ATOM 23 N LIG 1 -1.970 1.446 -1.246 0.00 0.00 -0.295 N ATOM 24 H LIG 1 -1.577 0.638 -1.718 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.776 1.278 -0.146 0.00 0.00 +0.246 C ATOM 26 O LIG 1 -3.237 2.198 0.516 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.026 -0.126 0.234 0.00 0.00 +0.045 A ATOM 28 C LIG 1 -4.301 -0.660 0.355 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -5.643 -0.141 0.128 0.00 0.00 -0.006 A ATOM 30 C LIG 1 -6.582 -1.153 0.398 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -5.841 -2.360 0.805 0.00 0.00 +0.194 C ATOM 32 O LIG 1 -6.312 -3.435 1.108 0.00 0.00 -0.287 OA ATOM 33 C LIG 1 -7.949 -0.992 0.276 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -8.403 0.256 -0.139 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.490 1.288 -0.420 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.107 1.095 -0.291 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -4.410 -2.006 0.759 0.00 0.00 +0.031 A ATOM 38 C LIG 1 -3.333 -2.826 1.044 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -2.062 -2.275 0.921 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -1.909 -0.938 0.521 0.00 0.00 +0.014 A ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 41 ATOM 41 C LIG 1 -1.065 2.761 -3.083 0.00 0.00 +0.330 C ATOM 42 O LIG 1 -0.791 1.782 -3.766 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 OXT LIG 1 -1.037 3.995 -3.626 0.00 0.00 -0.479 OA ATOM 44 HXT LIG 1 -0.777 3.844 -4.559 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 10