REMARK Name = BDB042081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.363 -0.792 0.493 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.166 -0.958 -0.874 0.00 0.00 +0.251 C ATOM 3 O LIG 1 5.885 -1.539 -1.663 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.920 -0.266 -1.208 0.00 0.00 +0.077 A ATOM 5 C LIG 1 3.456 0.371 -0.059 0.00 0.00 -0.015 A ATOM 6 C LIG 1 2.289 1.117 -0.092 0.00 0.00 +0.011 A ATOM 7 C LIG 1 1.577 1.212 -1.305 0.00 0.00 -0.030 A ATOM 8 C LIG 1 2.072 0.561 -2.459 0.00 0.00 +0.044 A ATOM 9 C LIG 1 3.250 -0.182 -2.407 0.00 0.00 +0.136 A ATOM 10 F LIG 1 3.695 -0.793 -3.511 0.00 0.00 -0.205 F ATOM 11 C LIG 1 4.393 0.125 1.074 0.00 0.00 +0.144 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 10.617 -1.990 1.644 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.427 -1.774 1.438 0.00 0.00 +0.219 C ATOM 14 N LIG 1 8.999 -0.547 0.996 0.00 0.00 -0.255 N ATOM 15 H LIG 1 9.721 0.139 0.827 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.704 -0.097 0.877 0.00 0.00 +0.240 C ATOM 17 O LIG 1 7.479 1.090 0.643 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.603 -1.122 1.188 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.101 -2.543 0.925 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.357 -2.796 1.744 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 0.310 2.042 -1.386 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 -0.674 1.700 -0.349 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -1.646 2.788 -0.172 0.00 0.00 +0.086 C ATOM 24 C LIG 1 -2.970 2.295 0.407 0.00 0.00 +0.038 C ATOM 25 C LIG 1 -3.643 1.356 -0.614 0.00 0.00 +0.081 C ATOM 26 C LIG 1 -2.624 0.412 -1.279 0.00 0.00 +0.038 C ATOM 27 C LIG 1 -1.292 0.379 -0.533 0.00 0.00 +0.086 C BRANCH 25 28 ATOM 28 N LIG 1 -4.844 0.634 -0.094 0.00 0.00 -0.297 N BRANCH 28 29 ATOM 29 C LIG 1 -5.841 0.183 -1.002 0.00 0.00 +0.034 A ATOM 30 C LIG 1 -5.803 0.424 -2.387 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -6.816 -0.026 -3.246 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -7.902 -0.731 -2.744 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.976 -0.985 -1.381 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.961 -0.533 -0.528 0.00 0.00 +0.023 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -4.721 0.126 1.221 0.00 0.00 +0.034 A ATOM 36 C LIG 1 -5.226 0.864 2.302 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -5.125 0.377 3.607 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.526 -0.859 3.843 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.035 -1.610 2.776 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -4.137 -1.122 1.472 0.00 0.00 +0.023 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6