REMARK Name = BDB011598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.302 0.645 0.713 0.00 0.00 +0.150 A ATOM 2 N LIG 1 0.302 0.434 -0.245 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.895 0.490 0.432 0.00 0.00 +0.087 A ATOM 4 C LIG 1 -2.299 0.191 0.052 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -3.186 1.050 0.895 0.00 0.00 -0.242 N ATOM 6 C LIG 1 -2.843 1.323 2.241 0.00 0.00 +0.313 C ATOM 7 N LIG 1 -1.518 1.225 2.584 0.00 0.00 -0.252 N ATOM 8 H LIG 1 -1.235 1.519 3.507 0.00 0.00 +0.158 HD ATOM 9 O LIG 1 -3.636 1.666 3.118 0.00 0.00 -0.252 OA ATOM 10 C LIG 1 -0.564 0.931 1.673 0.00 0.00 +0.150 A ATOM 11 N LIG 1 0.764 1.015 1.867 0.00 0.00 -0.212 NA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -4.444 1.524 0.352 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.116 2.620 0.929 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -6.320 3.104 0.403 0.00 0.00 +0.078 A ATOM 15 CL LIG 1 -7.090 4.455 1.144 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 -6.874 2.507 -0.719 0.00 0.00 +0.142 A ATOM 17 F LIG 1 -8.024 2.953 -1.246 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -6.233 1.436 -1.323 0.00 0.00 +0.041 A ATOM 19 C LIG 1 -5.026 0.957 -0.795 0.00 0.00 +0.026 A ENDBRANCH 5 12 BRANCH 4 20 ATOM 20 C LIG 1 -2.628 -1.302 0.212 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -3.017 -2.068 -0.901 0.00 0.00 +0.045 A ATOM 22 C LIG 1 -3.312 -3.426 -0.772 0.00 0.00 +0.142 A ATOM 23 F LIG 1 -3.675 -4.106 -1.869 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -3.229 -4.057 0.463 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -3.588 -5.731 0.624 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.849 -3.322 1.582 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.552 -1.959 1.456 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 29 ATOM 28 C LIG 1 3.405 -0.534 -0.029 0.00 0.00 +0.230 A ATOM 29 C LIG 1 2.742 0.555 0.497 0.00 0.00 +0.097 A ATOM 30 C LIG 1 3.576 1.580 0.872 0.00 0.00 +0.131 A ATOM 31 N LIG 1 4.915 1.571 0.697 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 5.471 0.479 0.146 0.00 0.00 +0.220 A ATOM 33 N LIG 1 4.740 -0.584 -0.223 0.00 0.00 -0.179 NA BRANCH 32 34 ATOM 34 N LIG 1 6.849 0.461 -0.077 0.00 0.00 -0.306 N ATOM 35 C LIG 1 7.598 1.425 0.715 0.00 0.00 +0.132 C ATOM 36 C LIG 1 7.422 -0.870 -0.199 0.00 0.00 +0.132 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 3.425 -2.750 -0.812 0.00 0.00 +0.279 C ATOM 38 O LIG 1 2.646 -1.635 -0.390 0.00 0.00 -0.479 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 0.523 0.375 -1.690 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -0.004 1.629 -2.394 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -0.001 -0.899 -2.342 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6