REMARK Name = BDB021208 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.869 -0.597 0.056 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.018 -1.504 0.700 0.00 0.00 +0.151 A ATOM 3 N LIG 1 -1.367 -1.314 0.475 0.00 0.00 -0.270 N ATOM 4 C LIG 1 -2.034 -2.320 1.134 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -1.052 -3.051 1.760 0.00 0.00 +0.159 A ATOM 6 C LIG 1 -1.864 -0.272 -0.329 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.041 0.535 -0.942 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.195 -2.538 1.492 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 0.310 0.345 -0.734 0.00 0.00 +0.126 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.438 1.431 1.629 0.00 0.00 +0.044 C ATOM 11 C LIG 1 3.092 0.300 0.881 0.00 0.00 -0.041 A ATOM 12 C LIG 1 2.343 -0.654 0.156 0.00 0.00 -0.010 A ATOM 13 C LIG 1 3.007 -1.707 -0.500 0.00 0.00 +0.011 A ATOM 14 C LIG 1 4.398 -1.809 -0.465 0.00 0.00 +0.029 A ATOM 15 C LIG 1 5.134 -0.848 0.226 0.00 0.00 +0.106 A ATOM 16 C LIG 1 4.493 0.197 0.900 0.00 0.00 +0.032 A BRANCH 15 17 ATOM 17 S LIG 1 6.906 -0.947 0.284 0.00 0.00 +0.060 S ATOM 18 O LIG 1 7.299 -0.779 1.666 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 7.331 -2.099 -0.485 0.00 0.00 -0.153 OA BRANCH 17 20 ATOM 20 N LIG 1 7.389 0.450 -0.585 0.00 0.00 -0.183 NA ATOM 21 C LIG 1 7.033 0.444 -2.022 0.00 0.00 +0.131 C ATOM 22 C LIG 1 8.819 0.779 -0.385 0.00 0.00 +0.131 C ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 1 12 BRANCH 5 23 ATOM 23 C LIG 1 -1.228 -4.208 2.584 0.00 0.00 +0.121 C ATOM 24 N LIG 1 -1.407 -5.143 3.250 0.00 0.00 -0.189 NA ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 N LIG 1 -3.220 -0.112 -0.501 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -3.359 0.501 -1.303 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -4.016 0.404 0.609 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 -5.470 0.353 0.247 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -6.097 1.347 -0.498 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -5.549 2.583 -1.108 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -6.857 3.280 -1.482 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -7.902 2.288 -1.598 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -7.438 1.238 -0.848 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -8.210 0.153 -0.486 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -7.605 -0.853 0.267 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -6.253 -0.747 0.622 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -5.702 -1.737 1.339 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 7