REMARK Name = BDB042074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.115 -0.817 2.320 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.227 -1.163 2.233 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -0.795 -2.037 1.201 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -2.304 -1.797 0.964 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -2.605 -0.357 0.819 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -2.159 0.385 2.035 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.206 -0.381 2.979 0.00 0.00 +0.123 C ATOM 8 O LIG 1 1.530 0.138 2.971 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 9 N LIG 1 4.301 0.488 -0.489 0.00 0.00 -0.282 N ATOM 10 C LIG 1 4.812 -0.778 -0.707 0.00 0.00 +0.248 C ATOM 11 O LIG 1 5.772 -1.102 -1.376 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.984 -1.710 0.067 0.00 0.00 +0.042 A ATOM 13 C LIG 1 3.039 -0.967 0.768 0.00 0.00 -0.006 A ATOM 14 C LIG 1 2.113 -1.612 1.571 0.00 0.00 +0.042 A ATOM 15 C LIG 1 2.192 -3.008 1.697 0.00 0.00 +0.013 A ATOM 16 C LIG 1 3.161 -3.740 0.985 0.00 0.00 +0.001 A ATOM 17 C LIG 1 4.069 -3.088 0.150 0.00 0.00 +0.013 A ATOM 18 C LIG 1 3.241 0.488 0.514 0.00 0.00 +0.145 C BRANCH 9 25 ATOM 19 O LIG 1 8.518 1.728 -3.027 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 7.439 1.701 -2.439 0.00 0.00 +0.219 C ATOM 21 N LIG 1 7.371 1.959 -1.095 0.00 0.00 -0.255 N ATOM 22 H LIG 1 8.261 2.086 -0.633 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 6.273 1.935 -0.275 0.00 0.00 +0.240 C ATOM 24 O LIG 1 6.403 2.027 0.946 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 4.909 1.736 -0.940 0.00 0.00 +0.163 C ATOM 26 C LIG 1 4.933 1.944 -2.452 0.00 0.00 +0.041 C ATOM 27 C LIG 1 6.151 1.362 -3.146 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 14 BRANCH 5 28 ATOM 28 C LIG 1 -4.040 -0.095 0.511 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -4.550 -0.860 -0.716 0.00 0.00 -0.023 A ATOM 30 C LIG 1 -5.724 -1.625 -0.624 0.00 0.00 +0.043 A ATOM 31 C LIG 1 -6.194 -2.321 -1.734 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -7.311 -3.052 -1.626 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -5.524 -2.273 -2.949 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -4.363 -1.511 -3.061 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -3.880 -0.808 -1.953 0.00 0.00 +0.006 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -4.371 1.395 0.356 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -5.561 1.904 0.905 0.00 0.00 +0.043 A ATOM 38 C LIG 1 -5.879 3.251 0.761 0.00 0.00 +0.124 A ATOM 39 F LIG 1 -7.011 3.719 1.303 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -5.041 4.117 0.071 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -3.862 3.629 -0.489 0.00 0.00 +0.003 A ATOM 42 C LIG 1 -3.533 2.278 -0.350 0.00 0.00 +0.006 A ENDBRANCH 28 36 ENDBRANCH 5 28 TORSDOF 5