REMARK Name = BDB031022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.208 0.685 -0.448 0.00 0.00 +0.221 A ATOM 2 N LIG 1 0.098 0.367 -0.517 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 0.766 0.627 -1.673 0.00 0.00 +0.111 A ATOM 4 C LIG 1 0.135 1.229 -2.744 0.00 0.00 +0.167 A ATOM 5 F LIG 1 0.761 1.526 -3.891 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -1.187 1.546 -2.575 0.00 0.00 +0.155 A ATOM 7 N LIG 1 -1.871 1.295 -1.443 0.00 0.00 -0.220 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.191 0.228 -1.678 0.00 0.00 +0.005 A ATOM 9 C LIG 1 2.946 0.292 -0.487 0.00 0.00 +0.027 A ATOM 10 C LIG 1 4.300 -0.091 -0.496 0.00 0.00 +0.041 A ATOM 11 C LIG 1 4.930 -0.543 -1.651 0.00 0.00 +0.080 A ATOM 12 N LIG 1 6.263 -0.882 -1.505 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 6.656 -0.697 -0.267 0.00 0.00 +0.159 A ATOM 14 C LIG 1 4.181 -0.617 -2.839 0.00 0.00 +0.029 A ATOM 15 S LIG 1 5.434 -0.107 0.794 0.00 0.00 -0.052 S ATOM 16 C LIG 1 2.831 -0.236 -2.839 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 7.931 -0.978 0.098 0.00 0.00 -0.321 N ATOM 18 H LIG 1 8.529 -1.179 -0.699 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 8.600 -0.304 1.202 0.00 0.00 +0.072 C ATOM 20 C LIG 1 9.912 -1.035 1.521 0.00 0.00 +0.022 C ATOM 21 C LIG 1 10.973 -0.273 0.743 0.00 0.00 +0.002 C ATOM 22 C LIG 1 10.538 1.171 0.908 0.00 0.00 +0.002 C ATOM 23 C LIG 1 9.016 1.124 0.807 0.00 0.00 +0.022 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 N LIG 1 -1.822 0.406 0.770 0.00 0.00 -0.268 N ATOM 25 H LIG 1 -1.160 -0.123 1.321 0.00 0.00 +0.156 HD BRANCH 24 29 ATOM 26 C LIG 1 -5.744 -0.829 1.450 0.00 0.00 +0.055 A ATOM 27 C LIG 1 -5.197 -0.778 0.181 0.00 0.00 +0.126 A ATOM 28 N LIG 1 -3.929 -0.374 -0.076 0.00 0.00 -0.239 NA ATOM 29 C LIG 1 -3.142 -0.028 0.966 0.00 0.00 +0.125 A ATOM 30 C LIG 1 -3.617 -0.093 2.279 0.00 0.00 +0.044 A ATOM 31 C LIG 1 -4.927 -0.503 2.527 0.00 0.00 +0.018 A BRANCH 26 33 ATOM 32 O LIG 1 -7.304 -2.167 2.514 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -7.127 -1.283 1.678 0.00 0.00 +0.248 C ATOM 34 N LIG 1 -8.162 -0.701 0.956 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -9.511 -1.241 1.130 0.00 0.00 +0.123 C ATOM 36 C LIG 1 -10.453 -0.832 -0.014 0.00 0.00 +0.100 C ATOM 37 N LIG 1 -10.553 0.618 -0.257 0.00 0.00 -0.313 NA ATOM 38 H LIG 1 -11.398 0.985 0.182 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 -9.391 1.357 0.261 0.00 0.00 +0.100 C ATOM 40 C LIG 1 -8.069 0.569 0.219 0.00 0.00 +0.123 C ENDBRANCH 26 33 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 6