REMARK Name = BDB017424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.419 -0.725 -2.191 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 1.022 -1.877 -2.334 0.00 0.00 +0.219 C ATOM 3 N LIG 1 1.230 -2.931 -1.457 0.00 0.00 -0.285 N ATOM 4 H LIG 1 0.799 -3.814 -1.706 0.00 0.00 +0.155 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.969 -2.916 -0.255 0.00 0.00 +0.034 A ATOM 6 C LIG 1 2.622 -1.778 0.237 0.00 0.00 +0.033 A ATOM 7 C LIG 1 3.344 -1.879 1.419 0.00 0.00 +0.010 A ATOM 8 C LIG 1 4.144 -0.913 2.201 0.00 0.00 +0.048 C ATOM 9 C LIG 1 4.703 -1.687 3.373 0.00 0.00 +0.249 C ATOM 10 N LIG 1 4.209 -2.973 3.236 0.00 0.00 -0.281 N ATOM 11 H LIG 1 4.426 -3.712 3.886 0.00 0.00 +0.155 HD ATOM 12 O LIG 1 5.442 -1.287 4.254 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 4.279 0.379 1.861 0.00 0.00 +0.041 C ATOM 14 C LIG 1 3.418 -3.094 2.099 0.00 0.00 +0.042 A ATOM 15 C LIG 1 2.781 -4.231 1.651 0.00 0.00 +0.026 A ATOM 16 C LIG 1 2.050 -4.131 0.462 0.00 0.00 +0.025 A BRANCH 13 17 ATOM 17 C LIG 1 4.997 1.409 2.523 0.00 0.00 +0.059 A ATOM 18 N LIG 1 5.731 1.230 3.669 0.00 0.00 -0.345 N ATOM 19 H LIG 1 5.857 0.359 4.180 0.00 0.00 +0.167 HD ATOM 20 C LIG 1 6.279 2.433 4.018 0.00 0.00 +0.196 A ATOM 21 N LIG 1 5.941 3.379 3.174 0.00 0.00 -0.244 NA ATOM 22 C LIG 1 5.156 2.754 2.240 0.00 0.00 +0.138 A ENDBRANCH 13 17 ENDBRANCH 3 5 BRANCH 2 23 ATOM 23 C LIG 1 0.216 -2.307 -3.549 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 C LIG 1 0.049 -1.174 -4.556 0.00 0.00 +0.113 C BRANCH 24 25 ATOM 25 N LIG 1 -0.775 -0.096 -4.046 0.00 0.00 -0.311 N ATOM 26 H LIG 1 -0.323 0.544 -3.400 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -2.151 -0.182 -4.041 0.00 0.00 +0.249 C ATOM 28 O LIG 1 -2.770 -1.090 -4.580 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.825 0.910 -3.297 0.00 0.00 +0.101 A ATOM 30 C LIG 1 -3.896 0.619 -2.292 0.00 0.00 +0.264 A ATOM 31 O LIG 1 -4.186 -0.537 -1.991 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 -4.500 1.736 -1.698 0.00 0.00 -0.310 N ATOM 33 C LIG 1 -4.112 3.033 -1.999 0.00 0.00 +0.089 A ATOM 34 C LIG 1 -3.148 3.280 -2.893 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.498 2.187 -3.568 0.00 0.00 +0.020 A BRANCH 32 36 ATOM 36 C LIG 1 -5.521 1.512 -0.673 0.00 0.00 +0.160 C BRANCH 36 37 ATOM 37 C LIG 1 -4.938 1.522 0.724 0.00 0.00 -0.025 A ATOM 38 C LIG 1 -4.297 0.380 1.232 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -3.734 0.402 2.505 0.00 0.00 +0.159 A ATOM 40 F LIG 1 -3.126 -0.697 2.974 0.00 0.00 -0.202 F ATOM 41 C LIG 1 -3.805 1.549 3.284 0.00 0.00 +0.158 A ATOM 42 F LIG 1 -3.263 1.567 4.510 0.00 0.00 -0.202 F ATOM 43 C LIG 1 -4.439 2.689 2.802 0.00 0.00 +0.041 A ATOM 44 C LIG 1 -5.003 2.678 1.522 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8