REMARK Name = BDB033222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.520 -0.897 -1.376 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 0.558 -0.110 -2.157 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.768 0.131 -1.423 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -1.018 -1.000 -0.421 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.396 -2.365 -1.053 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.773 -1.978 -0.884 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -2.450 -1.047 0.161 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.094 -1.052 0.634 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.447 -0.615 0.053 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.850 -2.893 -0.876 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -5.121 -2.511 -0.456 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -6.103 -3.483 -0.481 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.896 -4.738 -0.921 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -4.650 -4.999 -1.337 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.619 -4.141 -1.341 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -5.386 -1.249 0.007 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -6.210 -0.490 -0.794 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -7.383 0.048 -0.251 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -8.259 0.786 -1.048 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -7.904 1.059 -2.363 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.726 1.789 -3.127 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.710 0.587 -2.900 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.857 -0.192 -2.116 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -7.800 -0.314 1.107 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -7.338 0.389 2.221 0.00 0.00 -0.290 N ATOM 26 O LIG 1 -8.574 -1.266 1.198 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -6.630 1.690 2.251 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.407 2.831 1.595 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -5.195 1.613 1.737 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -7.797 -0.135 3.522 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -9.210 0.297 3.901 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -9.550 -0.264 5.091 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -9.238 1.643 4.098 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.884 -0.845 -1.935 0.00 0.00 +0.116 C BRANCH 34 38 ATOM 35 C LIG 1 6.561 0.590 -0.807 0.00 0.00 +0.103 C ATOM 36 C LIG 1 5.342 1.237 -0.125 0.00 0.00 +0.180 C ATOM 37 O LIG 1 4.168 0.459 -0.337 0.00 0.00 -0.374 OA ATOM 38 C LIG 1 3.717 0.449 -1.704 0.00 0.00 +0.132 C ATOM 39 C LIG 1 4.895 0.527 -2.696 0.00 0.00 +0.034 C ATOM 40 C LIG 1 6.159 -0.099 -2.119 0.00 0.00 +0.025 C BRANCH 35 41 ATOM 41 N LIG 1 7.575 1.648 -1.058 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 7.423 2.168 -1.922 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.188 1.202 -0.969 0.00 0.00 +0.097 S ATOM 44 O LIG 1 9.340 -0.020 -1.722 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 9.963 2.375 -1.283 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 9.318 0.855 0.668 0.00 0.00 -0.167 NA BRANCH 46 48 ATOM 47 C LIG 1 10.122 2.977 1.756 0.00 0.00 +0.022 C ATOM 48 C LIG 1 9.035 1.920 1.658 0.00 0.00 +0.107 C ENDBRANCH 46 48 BRANCH 46 49 ATOM 49 C LIG 1 10.409 -0.074 1.051 0.00 0.00 +0.107 C ATOM 50 C LIG 1 9.841 -1.472 1.229 0.00 0.00 +0.022 C ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 14