REMARK Name = BDB053541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.983 0.502 -0.516 0.00 0.00 +0.151 A ATOM 2 C LIG 1 -4.808 1.074 -1.061 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -4.569 2.307 -1.861 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -3.244 2.213 -2.658 0.00 0.00 +0.043 C ATOM 5 C LIG 1 -2.130 1.495 -1.936 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -2.383 0.504 -1.000 0.00 0.00 +0.097 A ATOM 7 N LIG 1 -1.440 -0.213 -0.369 0.00 0.00 -0.212 NA ATOM 8 C LIG 1 -0.165 0.071 -0.684 0.00 0.00 +0.220 A ATOM 9 N LIG 1 0.184 1.006 -1.585 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -0.800 1.690 -2.201 0.00 0.00 +0.120 A ATOM 11 C LIG 1 -3.770 0.258 -0.656 0.00 0.00 +0.091 A ATOM 12 N LIG 1 -4.339 -0.737 0.082 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -3.683 -1.857 0.715 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -5.685 -0.610 0.195 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 17 ATOM 15 N LIG 1 -8.265 0.157 0.024 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -7.774 -0.458 0.667 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -7.369 0.999 -0.620 0.00 0.00 +0.269 C ATOM 18 O LIG 1 -7.633 2.061 -1.172 0.00 0.00 -0.268 OA BRANCH 15 20 ATOM 19 C LIG 1 -9.986 0.516 1.692 0.00 0.00 -0.026 A ATOM 20 C LIG 1 -9.590 0.524 0.333 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -10.530 0.833 -0.677 0.00 0.00 -0.026 A ATOM 22 C LIG 1 -11.835 1.197 -0.300 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -12.217 1.225 1.039 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -11.304 0.871 2.025 0.00 0.00 +0.005 A BRANCH 19 26 ATOM 25 C LIG 1 -9.042 -1.332 3.117 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -9.048 0.161 2.824 0.00 0.00 +0.033 C ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 C LIG 1 -10.267 0.656 -2.160 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -10.312 -0.811 -2.569 0.00 0.00 +0.009 C ENDBRANCH 21 27 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 8 29 ATOM 29 N LIG 1 0.786 -0.677 0.001 0.00 0.00 -0.281 N ATOM 30 H LIG 1 0.332 -1.355 0.596 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 2.190 -0.703 0.025 0.00 0.00 +0.076 A ATOM 32 C LIG 1 2.833 -1.591 0.922 0.00 0.00 +0.152 A ATOM 33 C LIG 1 4.227 -1.666 0.986 0.00 0.00 +0.061 A ATOM 34 C LIG 1 4.999 -0.810 0.197 0.00 0.00 +0.040 A ATOM 35 C LIG 1 4.385 0.072 -0.692 0.00 0.00 +0.015 A ATOM 36 C LIG 1 2.990 0.123 -0.772 0.00 0.00 +0.028 A BRANCH 34 37 ATOM 37 C LIG 1 6.474 -0.900 0.280 0.00 0.00 +0.247 C ATOM 38 N LIG 1 7.197 0.277 0.432 0.00 0.00 -0.293 N ATOM 39 C LIG 1 8.669 0.242 0.480 0.00 0.00 +0.090 C ATOM 40 C LIG 1 9.047 1.646 0.982 0.00 0.00 +0.025 C ATOM 41 C LIG 1 7.838 2.069 1.806 0.00 0.00 +0.021 C ATOM 42 C LIG 1 6.674 1.508 1.010 0.00 0.00 +0.108 C ATOM 43 O LIG 1 6.990 -2.013 0.214 0.00 0.00 -0.270 OA BRANCH 39 44 ATOM 44 C LIG 1 9.296 -0.104 -0.897 0.00 0.00 +0.106 C BRANCH 44 45 ATOM 45 N LIG 1 10.687 -0.552 -0.972 0.00 0.00 -0.301 NA ATOM 46 C LIG 1 10.911 -1.901 -0.456 0.00 0.00 +0.084 C ATOM 47 C LIG 1 12.432 -2.005 -0.382 0.00 0.00 +0.017 C ATOM 48 C LIG 1 12.943 -0.575 -0.542 0.00 0.00 +0.017 C ATOM 49 C LIG 1 11.704 0.288 -0.364 0.00 0.00 +0.084 C ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 34 37 BRANCH 32 50 ATOM 50 O LIG 1 2.001 -2.394 1.667 0.00 0.00 -0.404 OA BRANCH 50 51 ATOM 51 C LIG 1 2.388 -2.560 3.024 0.00 0.00 +0.575 C ATOM 52 F LIG 1 1.329 -3.049 3.708 0.00 0.00 -0.133 F ATOM 53 F LIG 1 3.402 -3.442 3.137 0.00 0.00 -0.133 F ATOM 54 F LIG 1 2.739 -1.381 3.584 0.00 0.00 -0.133 F ENDBRANCH 50 51 ENDBRANCH 32 50 ENDBRANCH 29 31 ENDBRANCH 8 29 TORSDOF 11