REMARK Name = BDB043159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.244 0.668 -0.025 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 O LIG 1 0.402 -1.002 1.734 0.00 0.00 -0.274 OA ATOM 3 C LIG 1 0.974 -0.373 0.844 0.00 0.00 +0.234 C ATOM 4 N LIG 1 2.334 -0.461 0.608 0.00 0.00 -0.308 N ATOM 5 H LIG 1 2.668 -0.102 -0.278 0.00 0.00 +0.149 HD BRANCH 4 6 ATOM 6 C LIG 1 3.178 -1.427 1.308 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.669 -0.975 1.525 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O LIG 1 5.610 -1.818 0.873 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 5.691 -2.634 1.399 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.986 0.488 1.154 0.00 0.00 +0.044 C BRANCH 10 11 ATOM 11 C LIG 1 5.155 0.731 -0.352 0.00 0.00 +0.078 C BRANCH 11 12 ATOM 12 S LIG 1 6.906 0.890 -0.860 0.00 0.00 -0.106 S BRANCH 12 13 ATOM 13 C LIG 1 7.268 2.535 -0.272 0.00 0.00 +0.097 A ATOM 14 N LIG 1 6.274 3.451 -0.291 0.00 0.00 -0.249 NA ATOM 15 C LIG 1 6.580 4.705 0.108 0.00 0.00 +0.112 A ATOM 16 C LIG 1 7.837 5.091 0.539 0.00 0.00 +0.020 A ATOM 17 C LIG 1 8.844 4.134 0.557 0.00 0.00 +0.004 A ATOM 18 C LIG 1 8.559 2.836 0.144 0.00 0.00 +0.035 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 2.997 -2.865 0.755 0.00 0.00 +0.028 C BRANCH 19 20 ATOM 20 C LIG 1 3.366 -3.121 -0.731 0.00 0.00 -0.009 C ATOM 21 C LIG 1 3.534 -4.639 -0.986 0.00 0.00 +0.003 C ATOM 22 C LIG 1 2.247 -5.283 -1.479 0.00 0.00 +0.000 C ATOM 23 C LIG 1 1.810 -4.697 -2.822 0.00 0.00 +0.000 C ATOM 24 C LIG 1 2.278 -3.258 -3.029 0.00 0.00 +0.000 C ATOM 25 C LIG 1 2.351 -2.495 -1.712 0.00 0.00 +0.003 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 N LIG 1 -1.113 0.231 -0.331 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -1.570 -0.431 0.294 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -1.853 0.868 -1.305 0.00 0.00 +0.255 C ATOM 29 O LIG 1 -1.353 1.709 -2.051 0.00 0.00 -0.272 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.322 0.438 -1.383 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 O LIG 1 -3.981 0.880 -0.180 0.00 0.00 -0.437 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.107 -0.044 0.807 0.00 0.00 +0.404 C ATOM 33 N LIG 1 -4.856 0.424 1.861 0.00 0.00 -0.263 N ATOM 34 C LIG 1 -5.270 -0.471 2.934 0.00 0.00 +0.139 C ATOM 35 C LIG 1 -6.656 -0.078 3.457 0.00 0.00 +0.179 C ATOM 36 O LIG 1 -6.746 1.275 3.925 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 -5.743 2.153 3.385 0.00 0.00 +0.179 C ATOM 38 C LIG 1 -5.351 1.799 1.949 0.00 0.00 +0.139 C ATOM 39 O LIG 1 -3.609 -1.165 0.755 0.00 0.00 -0.226 OA ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 -4.012 1.113 -2.576 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -5.367 0.508 -2.869 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -5.476 -0.613 -3.702 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -6.724 -1.176 -3.970 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.873 -0.629 -3.403 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.774 0.480 -2.566 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.527 1.044 -2.297 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 0.301 2.040 0.680 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -0.678 2.209 1.801 0.00 0.00 +0.038 A ATOM 49 N LIG 1 -0.791 1.351 2.871 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -0.296 0.475 3.002 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 -1.783 1.826 3.682 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -2.332 2.914 3.184 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -1.643 3.168 2.026 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18