REMARK Name = BDB021798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.169 1.087 -0.026 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.587 2.422 -0.123 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -0.592 3.364 0.010 0.00 0.00 -0.269 N ATOM 4 H LIG 1 0.278 3.051 0.406 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -2.768 2.702 -0.320 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.697 4.761 -0.170 0.00 0.00 +0.036 A ATOM 7 C LIG 1 0.414 5.537 0.187 0.00 0.00 +0.044 A ATOM 8 C LIG 1 0.397 6.929 0.034 0.00 0.00 +0.061 A ATOM 9 CL LIG 1 1.810 7.805 0.507 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -0.736 7.560 -0.486 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 -0.831 9.270 -0.703 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -1.842 6.792 -0.851 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -1.821 5.401 -0.697 0.00 0.00 +0.025 A ENDBRANCH 3 6 BRANCH 1 17 ATOM 14 N LIG 1 2.659 -0.400 1.055 0.00 0.00 -0.302 NA ATOM 15 C LIG 1 2.111 -0.993 -0.179 0.00 0.00 +0.086 C ATOM 16 C LIG 1 0.615 -0.715 -0.386 0.00 0.00 +0.038 C ATOM 17 C LIG 1 0.231 0.643 0.214 0.00 0.00 +0.080 C ATOM 18 C LIG 1 0.554 0.660 1.723 0.00 0.00 +0.038 C ATOM 19 C LIG 1 1.650 -0.338 2.111 0.00 0.00 +0.086 C BRANCH 14 20 ATOM 20 C LIG 1 3.874 -1.093 1.515 0.00 0.00 +0.085 C BRANCH 20 21 ATOM 21 C LIG 1 5.034 -0.993 0.516 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 6.302 -1.627 1.087 0.00 0.00 +0.090 C BRANCH 22 24 ATOM 23 C LIG 1 8.325 -1.480 -0.651 0.00 0.00 +0.004 C ATOM 24 C LIG 1 7.415 -1.545 0.130 0.00 0.00 -0.106 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 1 25 ATOM 25 C LIG 1 -2.239 0.074 0.008 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -2.459 -0.683 -1.292 0.00 0.00 -0.009 A ATOM 27 C LIG 1 -2.868 -2.040 -1.323 0.00 0.00 +0.038 A ATOM 28 C LIG 1 -3.002 -2.678 -2.565 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -2.782 -1.992 -3.762 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -2.435 -0.650 -3.738 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.283 -0.001 -2.515 0.00 0.00 +0.007 A BRANCH 27 32 ATOM 32 N LIG 1 -3.168 -2.715 -0.112 0.00 0.00 -0.285 N ATOM 33 H LIG 1 -3.212 -2.152 0.724 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.448 -4.062 0.068 0.00 0.00 +0.217 C ATOM 35 O LIG 1 -3.403 -4.942 -0.782 0.00 0.00 -0.275 OA BRANCH 34 36 ATOM 36 C LIG 1 -3.810 -4.358 1.517 0.00 0.00 +0.093 C ATOM 37 C LIG 1 -4.141 -5.821 1.751 0.00 0.00 +0.013 C ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 10