REMARK Name = BDB025221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.082 -1.820 0.793 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.130 -1.486 -0.188 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.229 -2.075 -1.547 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -5.438 -1.510 -2.315 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -2.991 -1.872 -2.435 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -1.723 -2.013 -1.626 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -1.754 -0.961 -0.556 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.600 -0.231 -0.201 0.00 0.00 +0.098 A ATOM 9 N LIG 1 0.661 -0.304 -0.741 0.00 0.00 -0.195 NA ATOM 10 C LIG 1 1.375 0.568 -0.072 0.00 0.00 +0.299 A ATOM 11 N LIG 1 0.635 1.211 0.890 0.00 0.00 -0.291 N ATOM 12 C LIG 1 -0.650 0.713 0.822 0.00 0.00 +0.072 A ATOM 13 C LIG 1 -1.828 0.974 1.524 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -2.968 0.239 1.168 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -2.955 -0.726 0.151 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -5.091 -1.435 1.957 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 1.158 2.239 1.786 0.00 0.00 +0.093 C ATOM 18 C LIG 1 0.507 3.611 1.536 0.00 0.00 +0.040 C ATOM 19 C LIG 1 1.074 4.706 2.446 0.00 0.00 +0.100 C ATOM 20 C LIG 1 1.097 4.279 3.921 0.00 0.00 +0.015 C ATOM 21 C LIG 1 1.702 2.896 4.162 0.00 0.00 +0.003 C ATOM 22 C LIG 1 1.081 1.831 3.263 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 2.443 5.154 1.956 0.00 0.00 +0.308 C ATOM 24 O LIG 1 3.507 4.816 2.448 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.379 5.970 0.879 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 1.476 6.173 0.572 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -6.999 -3.092 1.291 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.024 -2.694 0.325 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 O LIG 1 2.666 0.826 -0.270 0.00 0.00 -0.463 OA BRANCH 29 30 ATOM 30 C LIG 1 3.287 0.081 -1.322 0.00 0.00 +0.237 C BRANCH 30 31 ATOM 31 C LIG 1 3.721 -1.302 -0.833 0.00 0.00 +0.076 C BRANCH 31 32 ATOM 32 C LIG 1 4.423 -2.086 -1.911 0.00 0.00 -0.044 A ATOM 33 C LIG 1 3.680 -2.813 -2.850 0.00 0.00 +0.004 A ATOM 34 C LIG 1 4.324 -3.526 -3.863 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.715 -3.514 -3.948 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.463 -2.790 -3.021 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.821 -2.076 -2.008 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 8