REMARK Name = BDB042095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.902 -0.016 -0.918 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 -0.435 -0.133 -1.527 0.00 0.00 +0.091 C ATOM 3 C LIG 1 -1.455 0.503 -0.552 0.00 0.00 -0.013 C ATOM 4 C LIG 1 -2.330 -0.558 0.153 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.629 -0.816 -0.613 0.00 0.00 +0.086 C ATOM 6 N LIG 1 -4.496 0.374 -0.734 0.00 0.00 -0.292 NA ATOM 7 C LIG 1 -3.728 1.633 -0.656 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -2.354 1.504 -1.316 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -0.564 1.220 0.486 0.00 0.00 +0.023 C ATOM 10 C LIG 1 0.826 1.220 -0.127 0.00 0.00 +0.085 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.236 -1.197 -0.102 0.00 0.00 +0.122 C BRANCH 11 18 ATOM 12 N LIG 1 7.313 -1.011 0.206 0.00 0.00 -0.282 N ATOM 13 C LIG 1 6.744 -1.269 1.445 0.00 0.00 +0.248 C ATOM 14 O LIG 1 7.308 -1.443 2.507 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 5.292 -1.300 1.248 0.00 0.00 +0.044 A ATOM 16 C LIG 1 5.030 -0.991 -0.086 0.00 0.00 -0.018 A ATOM 17 C LIG 1 3.726 -0.947 -0.549 0.00 0.00 +0.013 A ATOM 18 C LIG 1 2.680 -1.210 0.357 0.00 0.00 +0.002 A ATOM 19 C LIG 1 2.988 -1.529 1.697 0.00 0.00 +0.129 A ATOM 20 F LIG 1 1.996 -1.799 2.558 0.00 0.00 -0.205 F ATOM 21 C LIG 1 4.298 -1.573 2.163 0.00 0.00 +0.052 A ATOM 22 C LIG 1 6.307 -0.725 -0.811 0.00 0.00 +0.144 C BRANCH 12 29 ATOM 23 O LIG 1 11.968 1.139 -1.726 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 11.057 0.572 -1.129 0.00 0.00 +0.219 C ATOM 25 N LIG 1 10.200 1.271 -0.318 0.00 0.00 -0.255 N ATOM 26 H LIG 1 10.333 2.274 -0.329 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 8.944 0.862 0.067 0.00 0.00 +0.240 C ATOM 28 O LIG 1 8.090 1.690 0.376 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 8.721 -0.660 0.064 0.00 0.00 +0.163 C ATOM 30 C LIG 1 9.345 -1.250 -1.197 0.00 0.00 +0.041 C ATOM 31 C LIG 1 10.829 -0.918 -1.228 0.00 0.00 +0.098 C ENDBRANCH 12 29 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 -5.634 0.352 0.237 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 C LIG 1 -6.482 1.632 0.229 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -7.085 2.109 -0.948 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -7.860 3.270 -0.934 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.047 3.970 0.256 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.460 3.509 1.433 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.684 2.348 1.421 0.00 0.00 +0.005 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -6.557 -0.867 0.074 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -6.899 -1.377 -1.191 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -7.753 -2.474 -1.312 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -8.285 -3.073 -0.173 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.966 -2.575 1.088 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.111 -1.478 1.212 0.00 0.00 +0.005 A ENDBRANCH 32 39 ENDBRANCH 6 32 TORSDOF 6