REMARK Name = BDB031019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.677 -1.678 0.390 0.00 0.00 -0.268 N ATOM 2 H LIG 1 1.249 -2.376 -0.060 0.00 0.00 +0.156 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.507 -0.611 0.717 0.00 0.00 +0.221 A ATOM 4 N LIG 1 2.824 -0.846 0.563 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 3.696 0.151 0.867 0.00 0.00 +0.111 A ATOM 6 C LIG 1 3.256 1.369 1.348 0.00 0.00 +0.167 A ATOM 7 F LIG 1 4.086 2.368 1.674 0.00 0.00 -0.202 F ATOM 8 C LIG 1 1.902 1.510 1.506 0.00 0.00 +0.155 A ATOM 9 N LIG 1 1.018 0.540 1.208 0.00 0.00 -0.220 NA BRANCH 5 10 ATOM 10 C LIG 1 5.121 -0.173 0.655 0.00 0.00 +0.005 A ATOM 11 C LIG 1 6.029 0.782 0.154 0.00 0.00 +0.027 A ATOM 12 C LIG 1 7.378 0.426 -0.034 0.00 0.00 +0.041 A ATOM 13 C LIG 1 7.853 -0.847 0.256 0.00 0.00 +0.080 A ATOM 14 N LIG 1 9.201 -1.043 0.019 0.00 0.00 -0.225 NA ATOM 15 C LIG 1 9.774 0.048 -0.444 0.00 0.00 +0.161 A ATOM 16 C LIG 1 6.951 -1.806 0.750 0.00 0.00 +0.029 A ATOM 17 S LIG 1 8.678 1.381 -0.622 0.00 0.00 -0.052 S ATOM 18 C LIG 1 5.605 -1.461 0.940 0.00 0.00 +0.012 A BRANCH 15 19 ATOM 19 N LIG 1 11.103 0.112 -0.777 0.00 0.00 -0.316 N ATOM 20 C LIG 1 11.915 -1.042 -0.408 0.00 0.00 +0.131 C ATOM 21 C LIG 1 11.791 1.396 -0.776 0.00 0.00 +0.131 C ENDBRANCH 15 19 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 25 ATOM 22 C LIG 1 -3.220 -1.590 -1.080 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -2.444 -0.449 -0.984 0.00 0.00 +0.126 A ATOM 24 N LIG 1 -1.174 -0.443 -0.511 0.00 0.00 -0.239 NA ATOM 25 C LIG 1 -0.622 -1.617 -0.135 0.00 0.00 +0.125 A ATOM 26 C LIG 1 -1.337 -2.815 -0.241 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -2.646 -2.805 -0.725 0.00 0.00 +0.018 A BRANCH 22 32 ATOM 28 N LIG 1 -7.380 1.272 0.099 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 -6.653 0.364 0.991 0.00 0.00 +0.103 C ATOM 30 C LIG 1 -5.332 -0.099 0.344 0.00 0.00 +0.123 C ATOM 31 N LIG 1 -5.515 -0.689 -0.989 0.00 0.00 -0.295 N ATOM 32 C LIG 1 -4.598 -1.542 -1.596 0.00 0.00 +0.248 C ATOM 33 O LIG 1 -4.876 -2.279 -2.539 0.00 0.00 -0.270 OA ATOM 34 C LIG 1 -6.869 -0.628 -1.533 0.00 0.00 +0.123 C ATOM 35 C LIG 1 -7.579 0.715 -1.251 0.00 0.00 +0.103 C BRANCH 28 37 ATOM 36 C LIG 1 -9.713 0.996 1.030 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -8.540 1.931 0.713 0.00 0.00 +0.051 C ATOM 38 C LIG 1 -9.015 3.112 -0.142 0.00 0.00 +0.024 C ENDBRANCH 28 37 ENDBRANCH 22 32 ENDBRANCH 1 25 TORSDOF 6