REMARK Name = BDB037730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.103 2.161 0.606 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.899 0.862 0.116 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.879 -0.109 0.038 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.207 -1.319 -0.299 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.122 -1.097 -0.346 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -3.317 0.191 0.296 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.544 1.711 0.122 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.262 0.254 -0.340 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.442 2.554 0.814 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.744 3.566 1.457 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.822 -2.652 -0.512 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -1.033 -3.710 -0.950 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -1.611 -5.050 -1.073 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -0.486 -5.881 -1.703 0.00 0.00 +0.039 C ATOM 15 C LIG 1 0.290 -4.859 -2.519 0.00 0.00 +0.022 C ATOM 16 C LIG 1 0.243 -3.615 -1.644 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -3.026 -2.830 -0.321 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -2.025 -5.644 0.215 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -2.325 -6.151 1.216 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -3.668 -0.353 1.679 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -4.789 -1.199 1.796 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -5.190 -1.702 3.035 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -4.478 -1.357 4.174 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -4.865 -1.831 5.366 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -3.372 -0.523 4.095 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -2.969 -0.021 2.854 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 1.423 0.816 -0.940 0.00 0.00 +0.071 A ATOM 28 C LIG 1 2.609 0.062 -0.971 0.00 0.00 +0.073 A ATOM 29 C LIG 1 3.750 0.578 -1.586 0.00 0.00 +0.123 A ATOM 30 C LIG 1 3.692 1.829 -2.203 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.510 2.570 -2.200 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.371 2.064 -1.574 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 4.965 -0.046 -1.665 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 5.178 -1.155 -0.789 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 6.644 -1.577 -0.874 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 7.585 -0.440 -0.450 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 8.989 -0.875 -0.398 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 9.791 0.080 0.404 0.00 0.00 +0.112 C ATOM 39 C LIG 1 11.288 -0.005 0.074 0.00 0.00 +0.175 C ATOM 40 O LIG 1 11.577 0.368 -1.280 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 10.486 0.117 -2.176 0.00 0.00 +0.175 C ATOM 42 C LIG 1 9.598 -1.058 -1.735 0.00 0.00 +0.112 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 43 ATOM 43 N LIG 1 -4.855 2.173 0.576 0.00 0.00 -0.299 N ATOM 44 H LIG 1 -4.853 2.924 1.260 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -6.004 1.853 -0.104 0.00 0.00 +0.245 C ATOM 46 O LIG 1 -6.010 1.151 -1.108 0.00 0.00 -0.270 OA BRANCH 45 47 ATOM 47 C LIG 1 -7.268 2.435 0.421 0.00 0.00 +0.037 A ATOM 48 C LIG 1 -8.316 2.674 -0.478 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -9.528 3.226 -0.033 0.00 0.00 +0.056 A ATOM 50 C LIG 1 -9.681 3.509 1.333 0.00 0.00 +0.012 A ATOM 51 C LIG 1 -8.645 3.254 2.234 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -7.440 2.716 1.781 0.00 0.00 +0.013 A BRANCH 49 53 ATOM 53 C LIG 1 -10.656 3.473 -1.004 0.00 0.00 +0.417 C ATOM 54 F LIG 1 -10.223 3.838 -2.242 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -11.434 2.371 -1.187 0.00 0.00 -0.166 F ATOM 56 F LIG 1 -11.501 4.463 -0.600 0.00 0.00 -0.166 F ENDBRANCH 49 53 ENDBRANCH 45 47 ENDBRANCH 7 43 BRANCH 1 58 ATOM 57 C LIG 1 0.088 2.612 2.742 0.00 0.00 +0.025 C ATOM 58 C LIG 1 -0.067 2.963 1.267 0.00 0.00 +0.112 C ENDBRANCH 1 58 TORSDOF 13