REMARK Name = BDB042128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.688 -0.055 -0.416 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.382 0.805 0.630 0.00 0.00 +0.248 C ATOM 3 O LIG 1 6.121 1.561 1.230 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.955 0.629 0.919 0.00 0.00 +0.044 A ATOM 5 C LIG 1 3.156 1.293 1.830 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.812 0.916 1.900 0.00 0.00 +0.008 A ATOM 7 C LIG 1 1.291 -0.101 1.062 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.151 -0.755 0.168 0.00 0.00 +0.133 A ATOM 9 F LIG 1 1.696 -1.737 -0.623 0.00 0.00 -0.205 F ATOM 10 C LIG 1 3.475 -0.384 0.097 0.00 0.00 +0.017 A ATOM 11 C LIG 1 4.570 -0.930 -0.746 0.00 0.00 +0.147 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 11.165 -0.603 -0.668 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 9.945 -0.467 -0.687 0.00 0.00 +0.219 C ATOM 14 N LIG 1 9.139 -1.208 0.140 0.00 0.00 -0.255 N ATOM 15 H LIG 1 9.613 -1.833 0.778 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.764 -1.273 0.145 0.00 0.00 +0.240 C ATOM 17 O LIG 1 7.184 -2.099 0.849 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 7.045 -0.360 -0.859 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.889 0.879 -1.156 0.00 0.00 +0.041 C ATOM 20 C LIG 1 9.252 0.445 -1.672 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.159 -0.523 1.164 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 N LIG 1 -1.098 0.610 1.191 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -1.196 1.305 -0.111 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.424 0.900 -0.957 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.699 1.176 -0.276 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -3.582 1.064 1.187 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -2.428 0.149 1.651 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.865 0.518 -0.910 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -6.194 1.264 -0.690 0.00 0.00 -0.023 A ATOM 30 C LIG 1 -6.246 2.566 -0.173 0.00 0.00 +0.025 A ATOM 31 C LIG 1 -7.474 3.199 -0.045 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -8.649 2.644 -0.407 0.00 0.00 -0.263 NA ATOM 33 C LIG 1 -8.589 1.405 -0.934 0.00 0.00 +0.111 A ATOM 34 C LIG 1 -7.410 0.694 -1.103 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -4.940 -0.999 -0.667 0.00 0.00 -0.026 A ATOM 36 C LIG 1 -5.525 -1.546 0.489 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.575 -2.928 0.683 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.045 -3.788 -0.276 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.468 -3.267 -1.431 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.418 -1.885 -1.627 0.00 0.00 +0.005 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6