REMARK Name = BDB039459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.543 0.948 0.170 0.00 0.00 -0.282 N ATOM 2 C LIG 1 3.720 1.935 -0.355 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.038 3.032 -0.770 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.351 1.409 -0.314 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.401 0.105 0.166 0.00 0.00 -0.017 A ATOM 6 C LIG 1 1.237 -0.633 0.305 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -0.005 -0.051 -0.036 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -0.009 1.281 -0.533 0.00 0.00 +0.011 A ATOM 9 C LIG 1 1.169 2.022 -0.675 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.814 -0.286 0.440 0.00 0.00 +0.144 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -1.258 -0.827 0.111 0.00 0.00 +0.074 A ATOM 12 N LIG 1 -1.143 -2.152 -0.156 0.00 0.00 -0.229 NA ATOM 13 C LIG 1 -2.293 -2.835 -0.038 0.00 0.00 +0.139 A ATOM 14 C LIG 1 -3.541 -2.349 0.333 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.429 -3.463 0.310 0.00 0.00 +0.029 A ATOM 16 C LIG 1 -3.707 -4.574 -0.071 0.00 0.00 +0.085 A ATOM 17 C LIG 1 -3.647 -0.976 0.627 0.00 0.00 -0.021 A ATOM 18 N LIG 1 -2.412 -4.176 -0.280 0.00 0.00 -0.346 N ATOM 19 H LIG 1 -1.642 -4.759 -0.574 0.00 0.00 +0.167 HD ATOM 20 C LIG 1 -2.457 -0.227 0.508 0.00 0.00 +0.034 A BRANCH 17 21 ATOM 21 C LIG 1 -4.926 -0.297 1.057 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 N LIG 1 -5.302 0.813 0.177 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -5.662 0.386 -1.188 0.00 0.00 +0.121 C ATOM 24 C LIG 1 -6.625 1.457 -1.702 0.00 0.00 +0.181 C ATOM 25 F LIG 1 -6.084 2.142 -2.739 0.00 0.00 -0.244 F ATOM 26 C LIG 1 -6.843 2.395 -0.528 0.00 0.00 +0.053 C ATOM 27 C LIG 1 -6.463 1.552 0.674 0.00 0.00 +0.087 C ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 7 11 BRANCH 1 34 ATOM 28 O LIG 1 9.817 -0.509 -0.120 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 8.715 0.030 -0.072 0.00 0.00 +0.219 C ATOM 30 N LIG 1 7.899 0.074 -1.173 0.00 0.00 -0.255 N ATOM 31 H LIG 1 8.243 -0.440 -1.973 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 6.535 0.263 -1.155 0.00 0.00 +0.240 C ATOM 33 O LIG 1 5.840 -0.169 -2.072 0.00 0.00 -0.273 OA ATOM 34 C LIG 1 5.995 1.020 0.069 0.00 0.00 +0.163 C ATOM 35 C LIG 1 6.692 0.499 1.322 0.00 0.00 +0.041 C ATOM 36 C LIG 1 8.194 0.693 1.182 0.00 0.00 +0.098 C ENDBRANCH 1 34 TORSDOF 4