REMARK Name = BDB006743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.642 -1.531 -1.107 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -2.191 -2.386 -1.082 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -2.295 -0.332 -1.297 0.00 0.00 +0.235 C ATOM 4 O LIG 1 -1.776 0.782 -1.333 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.108 -3.100 -0.620 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -0.268 -1.764 -0.885 0.00 0.00 +0.076 A ATOM 7 C LIG 1 0.704 -0.764 -0.913 0.00 0.00 +0.028 A ATOM 8 C LIG 1 2.046 -1.082 -0.674 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.424 -2.405 -0.409 0.00 0.00 +0.063 A ATOM 10 C LIG 1 1.449 -3.412 -0.382 0.00 0.00 +0.062 A BRANCH 9 11 ATOM 11 C LIG 1 3.837 -2.796 -0.148 0.00 0.00 +0.341 C ATOM 12 O LIG 1 4.177 -3.937 0.123 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 4.656 -1.727 -0.256 0.00 0.00 -0.434 OA BRANCH 13 14 ATOM 14 C LIG 1 6.038 -2.014 -0.049 0.00 0.00 +0.409 C BRANCH 14 15 ATOM 15 O LIG 1 6.826 -1.051 -0.714 0.00 0.00 -0.249 OA BRANCH 15 16 ATOM 16 P LIG 1 7.290 0.217 0.154 0.00 0.00 +0.481 P ATOM 17 O LIG 1 8.071 -0.125 1.381 0.00 0.00 -0.227 OA BRANCH 16 18 ATOM 18 O LIG 1 5.907 0.998 0.400 0.00 0.00 -0.281 OA BRANCH 18 19 ATOM 19 C LIG 1 5.788 2.096 1.299 0.00 0.00 +0.073 C ATOM 20 C LIG 1 6.908 3.123 1.118 0.00 0.00 +0.041 C ATOM 21 C LIG 1 5.741 1.583 2.740 0.00 0.00 +0.041 C ATOM 22 C LIG 1 4.444 2.755 0.962 0.00 0.00 +0.041 C ENDBRANCH 18 19 ENDBRANCH 16 18 BRANCH 16 23 ATOM 23 O LIG 1 8.038 1.131 -0.934 0.00 0.00 -0.281 OA BRANCH 23 24 ATOM 24 C LIG 1 9.398 0.934 -1.311 0.00 0.00 +0.073 C ATOM 25 C LIG 1 9.784 -0.542 -1.435 0.00 0.00 +0.041 C ATOM 26 C LIG 1 9.545 1.600 -2.685 0.00 0.00 +0.041 C ATOM 27 C LIG 1 10.304 1.652 -0.307 0.00 0.00 +0.041 C ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 9 11 BRANCH 5 29 ATOM 28 C LIG 1 -0.616 -5.342 -0.217 0.00 0.00 +0.277 C ATOM 29 O LIG 1 -0.925 -4.011 -0.620 0.00 0.00 -0.493 OA ENDBRANCH 5 29 ENDBRANCH 1 6 BRANCH 3 30 ATOM 30 C LIG 1 -3.827 -0.505 -1.447 0.00 0.00 +0.150 C ATOM 31 C LIG 1 -4.461 -0.970 -0.113 0.00 0.00 +0.074 C ATOM 32 C LIG 1 -5.706 -0.045 0.091 0.00 0.00 +0.109 C ATOM 33 C LIG 1 -5.141 1.270 -0.567 0.00 0.00 +0.080 C ATOM 34 N LIG 1 -4.457 0.798 -1.786 0.00 0.00 -0.300 NA ATOM 35 H LIG 1 -3.708 1.451 -2.046 0.00 0.00 +0.123 HD BRANCH 31 36 ATOM 36 C LIG 1 -4.635 -2.476 -0.003 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -4.154 -3.146 1.135 0.00 0.00 +0.145 A ATOM 38 F LIG 1 -3.558 -2.433 2.104 0.00 0.00 -0.204 F ATOM 39 C LIG 1 -4.273 -4.529 1.271 0.00 0.00 +0.076 A ATOM 40 CL LIG 1 -3.663 -5.329 2.669 0.00 0.00 -0.081 Cl ATOM 41 C LIG 1 -4.881 -5.276 0.266 0.00 0.00 +0.023 A ATOM 42 C LIG 1 -5.371 -4.632 -0.869 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -5.246 -3.246 -1.005 0.00 0.00 +0.007 A ENDBRANCH 31 36 BRANCH 32 44 ATOM 44 C LIG 1 -6.069 0.065 1.586 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -6.794 -0.965 2.218 0.00 0.00 +0.130 A ATOM 46 F LIG 1 -7.156 -2.054 1.527 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -7.163 -0.910 3.562 0.00 0.00 +0.058 A ATOM 48 C LIG 1 -6.798 0.191 4.321 0.00 0.00 +0.044 A ATOM 49 CL LIG 1 -7.252 0.283 5.978 0.00 0.00 -0.083 Cl ATOM 50 C LIG 1 -6.060 1.220 3.744 0.00 0.00 +0.020 A ATOM 51 C LIG 1 -5.691 1.155 2.392 0.00 0.00 +0.009 A ENDBRANCH 32 44 BRANCH 32 52 ATOM 52 C LIG 1 -6.879 -0.501 -0.712 0.00 0.00 +0.076 C ATOM 53 N LIG 1 -7.794 -0.851 -1.337 0.00 0.00 -0.196 NA ENDBRANCH 32 52 BRANCH 33 54 ATOM 54 C LIG 1 -6.209 2.349 -0.870 0.00 0.00 +0.026 C BRANCH 54 55 ATOM 55 C LIG 1 -5.737 3.804 -1.163 0.00 0.00 -0.036 C ATOM 56 C LIG 1 -4.957 4.389 0.025 0.00 0.00 +0.010 C ATOM 57 C LIG 1 -4.876 3.905 -2.431 0.00 0.00 +0.010 C ATOM 58 C LIG 1 -7.001 4.667 -1.378 0.00 0.00 +0.010 C ENDBRANCH 54 55 ENDBRANCH 33 54 ENDBRANCH 3 30 TORSDOF 17