REMARK Name = BDB049140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.574 0.098 -0.296 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -2.181 -1.996 -1.723 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.884 -1.381 -0.503 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -1.898 -2.420 0.500 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.193 -3.622 -0.141 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -2.276 -4.848 0.531 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.054 -4.843 1.910 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.766 -3.665 2.590 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -2.143 -6.326 2.781 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -1.688 -2.450 1.898 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.376 -3.334 -1.468 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -2.614 -4.008 -2.184 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -2.095 -0.278 -3.387 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -2.282 -1.433 -3.041 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -2.619 -2.378 -3.944 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -2.666 -1.877 -4.785 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -2.512 0.775 0.661 0.00 0.00 +0.178 A ATOM 18 N LIG 1 -2.450 2.100 1.092 0.00 0.00 -0.195 N ATOM 19 N LIG 1 -3.372 2.242 2.083 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -4.030 1.103 2.159 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -3.523 0.194 1.288 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 -1.673 3.236 0.709 0.00 0.00 +0.071 A ATOM 23 C LIG 1 -1.678 4.367 1.553 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -0.935 5.505 1.226 0.00 0.00 +0.078 A ATOM 25 CL LIG 1 -0.951 6.862 2.286 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -0.190 5.532 0.054 0.00 0.00 +0.142 A ATOM 27 F LIG 1 0.530 6.612 -0.282 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -0.189 4.435 -0.799 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -0.931 3.291 -0.477 0.00 0.00 +0.031 A ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 30 ATOM 30 N LIG 1 -0.180 0.226 0.164 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 -0.035 -0.413 0.945 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 0.802 -0.061 -0.886 0.00 0.00 +0.085 C BRANCH 32 33 ATOM 33 C LIG 1 2.233 0.222 -0.390 0.00 0.00 +0.003 C ATOM 34 C LIG 1 2.624 -0.670 0.808 0.00 0.00 +0.005 C ATOM 35 C LIG 1 4.132 -0.897 0.945 0.00 0.00 +0.000 C ATOM 36 C LIG 1 4.937 0.261 0.374 0.00 0.00 +0.000 C ATOM 37 C LIG 1 4.656 0.464 -1.115 0.00 0.00 +0.000 C ATOM 38 C LIG 1 3.242 0.054 -1.533 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8