REMARK Name = BDB011401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.700 -0.465 0.672 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.698 -0.486 -0.303 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.468 -0.786 0.338 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.899 -0.931 -0.039 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.461 -1.334 1.294 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.472 -1.342 2.314 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.576 -1.605 3.500 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.239 -1.002 1.661 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.119 -0.806 1.897 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.805 -1.667 1.486 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.685 -2.045 0.298 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.260 -2.187 -0.844 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.017 -2.276 0.561 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.586 -2.521 -0.241 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.567 -2.259 1.815 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -5.803 -1.987 2.877 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.463 -1.967 4.465 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.401 -1.685 2.697 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.485 0.376 -0.561 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.988 0.443 -1.871 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.512 1.635 -2.377 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.536 2.775 -1.579 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.179 4.243 -2.203 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.041 2.733 -0.278 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.519 1.540 0.229 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.738 0.388 0.081 0.00 0.00 +0.321 A ATOM 27 N LIG 1 4.919 1.436 0.228 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 3.617 1.147 0.423 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.106 -0.141 0.446 0.00 0.00 +0.078 A ATOM 30 C LIG 1 4.054 -1.133 0.305 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.369 -0.903 0.111 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 7.910 -0.413 -0.225 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.060 0.721 -0.121 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 2.724 2.190 0.608 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 3.340 3.473 0.608 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 0.802 -0.262 -1.746 0.00 0.00 +0.081 C ATOM 37 C LIG 1 1.825 -1.161 -2.441 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.999 1.209 -2.107 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6