REMARK Name = BDB044746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.555 2.324 -1.444 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -3.043 1.111 -0.967 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.663 0.923 -0.830 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.778 1.947 -1.167 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.287 3.156 -1.645 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.664 3.348 -1.784 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -5.047 2.530 -1.570 0.00 0.00 +0.068 C BRANCH 7 8 ATOM 8 CA LIG 1 -5.735 2.829 -0.228 0.00 0.00 +0.184 C BRANCH 8 9 ATOM 9 N LIG 1 -7.204 2.810 -0.390 0.00 0.00 -0.335 N ATOM 10 H LIG 1 -7.560 3.668 -0.821 0.00 0.00 +0.147 HD BRANCH 9 12 ATOM 11 C LIG 1 -9.392 2.020 -1.150 0.00 0.00 +0.060 C ATOM 12 C LIG 1 -8.024 1.700 -0.580 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -7.668 0.445 -0.243 0.00 0.00 +0.069 C BRANCH 13 14 ATOM 14 C LIG 1 -8.494 -0.773 -0.482 0.00 0.00 +0.187 C ATOM 15 O LIG 1 -9.258 -0.871 -1.435 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.299 -1.924 0.444 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -7.866 -1.755 1.766 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -7.704 -2.868 2.595 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -7.980 -4.147 2.114 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.427 -4.319 0.804 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -8.591 -3.211 -0.028 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 9 12 ENDBRANCH 8 9 BRANCH 8 22 ATOM 22 C LIG 1 -5.317 4.224 0.247 0.00 0.00 +0.326 C ATOM 23 O LIG 1 -5.695 5.288 -0.224 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 OXT LIG 1 -4.452 4.205 1.281 0.00 0.00 -0.479 OA ATOM 25 HXT LIG 1 -4.279 5.152 1.470 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 8 22 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 O LIG 1 0.585 1.896 -1.080 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 1.159 0.683 -0.595 0.00 0.00 +0.270 C BRANCH 27 28 ATOM 28 C LIG 1 2.677 0.840 -0.573 0.00 0.00 +0.270 C BRANCH 28 29 ATOM 29 O LIG 1 3.251 -0.371 -0.080 0.00 0.00 -0.489 OA BRANCH 29 30 ATOM 30 C LIG 1 4.614 -0.421 0.008 0.00 0.00 +0.121 A ATOM 31 C LIG 1 5.498 0.602 -0.330 0.00 0.00 +0.046 A ATOM 32 C LIG 1 6.880 0.414 -0.189 0.00 0.00 +0.011 A ATOM 33 C LIG 1 7.396 -0.800 0.280 0.00 0.00 -0.025 A ATOM 34 C LIG 1 6.502 -1.817 0.632 0.00 0.00 +0.011 A ATOM 35 C LIG 1 5.124 -1.628 0.491 0.00 0.00 +0.046 A BRANCH 33 36 ATOM 36 C LIG 1 8.850 -0.941 0.438 0.00 0.00 +0.008 C ATOM 37 C LIG 1 9.523 -2.073 0.173 0.00 0.00 +0.008 C BRANCH 37 38 ATOM 38 C LIG 1 10.977 -2.213 0.331 0.00 0.00 -0.025 A ATOM 39 C LIG 1 11.871 -1.197 -0.035 0.00 0.00 +0.009 A ATOM 40 C LIG 1 13.250 -1.379 0.103 0.00 0.00 +0.020 A ATOM 41 C LIG 1 13.744 -2.583 0.599 0.00 0.00 +0.041 A ATOM 42 CL LIG 1 15.441 -2.808 0.768 0.00 0.00 -0.084 Cl ATOM 43 C LIG 1 12.870 -3.609 0.953 0.00 0.00 +0.020 A ATOM 44 C LIG 1 11.491 -3.425 0.813 0.00 0.00 +0.009 A ENDBRANCH 37 38 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 15