REMARK Name = BDB035431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.820 0.601 -0.268 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.625 1.857 0.360 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.340 2.383 0.597 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.256 1.615 0.189 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.209 1.889 0.303 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -0.810 0.706 -0.294 0.00 0.00 -0.248 N ATOM 7 C LIG 1 0.139 -0.201 -0.740 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.020 -1.285 -1.278 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.451 0.384 -0.432 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.706 -0.144 -0.676 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.211 0.596 -0.353 0.00 0.00 +0.132 A ATOM 12 N LIG 1 -2.913 1.628 0.157 0.00 0.00 -0.198 NA ATOM 13 C LIG 1 -4.252 1.556 0.129 0.00 0.00 +0.217 A ATOM 14 C LIG 1 -4.955 0.497 -0.419 0.00 0.00 +0.072 A ATOM 15 C LIG 1 -4.261 -0.598 -0.953 0.00 0.00 -0.026 A ATOM 16 C LIG 1 -2.851 -0.511 -0.903 0.00 0.00 +0.049 A BRANCH 15 17 ATOM 17 C LIG 1 -4.990 -1.881 -1.587 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -4.608 -3.255 -0.929 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -6.092 -3.669 -0.921 0.00 0.00 -0.012 C ATOM 20 C LIG 1 -6.537 -4.662 -1.980 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -6.467 -2.193 -1.164 0.00 0.00 +0.022 C BRANCH 17 22 ATOM 22 C LIG 1 -4.804 -1.874 -3.165 0.00 0.00 +0.144 A ATOM 23 N LIG 1 -5.242 -0.936 -4.059 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -5.967 0.275 -3.797 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -4.851 -1.373 -5.289 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -4.210 -2.509 -5.166 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -4.169 -2.819 -3.827 0.00 0.00 -0.134 NA ENDBRANCH 17 22 ENDBRANCH 15 17 BRANCH 13 28 ATOM 28 O LIG 1 -4.894 2.656 0.632 0.00 0.00 -0.473 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.662 2.355 1.792 0.00 0.00 +0.175 C ATOM 30 C LIG 1 -6.311 3.638 2.304 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -6.704 3.309 3.737 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -5.722 2.232 4.200 0.00 0.00 +0.004 C ATOM 33 C LIG 1 -4.829 1.932 3.003 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 13 28 ENDBRANCH 6 11 BRANCH 3 34 ATOM 34 C LIG 1 2.145 3.709 1.281 0.00 0.00 +0.418 C ATOM 35 F LIG 1 1.550 3.576 2.499 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.301 4.393 1.498 0.00 0.00 -0.166 F ATOM 37 F LIG 1 1.345 4.545 0.565 0.00 0.00 -0.166 F ENDBRANCH 3 34 BRANCH 1 38 ATOM 38 C LIG 1 5.222 0.070 -0.507 0.00 0.00 +0.120 C BRANCH 38 40 ATOM 39 C LIG 1 7.464 -0.312 0.389 0.00 0.00 +0.074 C ATOM 40 N LIG 1 6.037 -0.009 0.717 0.00 0.00 -0.293 NA ATOM 41 C LIG 1 5.507 -0.986 1.687 0.00 0.00 +0.100 C ATOM 42 C LIG 1 5.694 -2.462 1.271 0.00 0.00 +0.099 C ATOM 43 N LIG 1 7.061 -2.816 0.845 0.00 0.00 -0.303 NA ATOM 44 C LIG 1 7.082 -3.382 -0.500 0.00 0.00 +0.105 C ATOM 45 C LIG 1 7.978 -1.672 0.974 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 9.844 0.655 0.582 0.00 0.00 +0.009 C ATOM 47 C LIG 1 8.354 0.879 0.871 0.00 0.00 +0.001 C ATOM 48 C LIG 1 7.936 2.212 0.235 0.00 0.00 +0.009 C ENDBRANCH 39 47 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 9