REMARK Name = BDB042224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.094 0.222 3.535 0.00 0.00 +0.038 A ATOM 2 C LIG 1 1.635 0.031 2.226 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.270 0.137 1.929 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.643 0.361 2.966 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.189 0.553 4.275 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.176 0.484 4.559 0.00 0.00 +0.013 A ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 6.501 0.780 0.888 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 6.519 -0.439 1.747 0.00 0.00 +0.071 C ATOM 9 C LIG 1 5.886 -1.688 1.107 0.00 0.00 +0.026 C ATOM 10 C LIG 1 5.849 -0.174 3.124 0.00 0.00 +0.126 C ATOM 11 N LIG 1 4.499 0.352 2.956 0.00 0.00 -0.295 N ATOM 12 C LIG 1 3.523 -0.006 3.879 0.00 0.00 +0.247 C ATOM 13 O LIG 1 3.774 -0.585 4.934 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 4.453 1.565 2.141 0.00 0.00 +0.123 C ATOM 15 C LIG 1 5.148 1.362 0.779 0.00 0.00 +0.103 C BRANCH 7 16 ATOM 16 C LIG 1 7.149 0.559 -0.424 0.00 0.00 +0.105 C BRANCH 16 22 ATOM 17 C LIG 1 7.132 5.493 -3.516 0.00 0.00 +0.025 C ATOM 18 C LIG 1 6.848 4.359 -2.530 0.00 0.00 +0.065 C ATOM 19 N LIG 1 6.539 3.134 -3.295 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 7.365 2.890 -3.844 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 6.290 2.034 -2.344 0.00 0.00 +0.101 C ATOM 22 C LIG 1 7.461 1.796 -1.340 0.00 0.00 +0.085 C ATOM 23 N LIG 1 7.828 3.050 -0.628 0.00 0.00 -0.287 NA ATOM 24 C LIG 1 8.052 4.159 -1.571 0.00 0.00 +0.103 C BRANCH 23 25 ATOM 25 C LIG 1 8.927 2.917 0.350 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 10.240 2.293 -0.178 0.00 0.00 +0.234 C ATOM 27 N LIG 1 11.100 1.829 0.807 0.00 0.00 -0.268 N ATOM 28 C LIG 1 12.283 1.101 0.587 0.00 0.00 +0.058 A ATOM 29 C LIG 1 12.924 0.833 1.790 0.00 0.00 +0.064 A ATOM 30 N LIG 1 14.066 0.138 1.927 0.00 0.00 -0.258 NA ATOM 31 C LIG 1 14.581 -0.337 0.768 0.00 0.00 +0.115 A ATOM 32 C LIG 1 14.020 -0.127 -0.501 0.00 0.00 -0.023 A ATOM 33 C LIG 1 12.206 1.478 2.938 0.00 0.00 +0.076 C ATOM 34 C LIG 1 12.836 0.624 -0.586 0.00 0.00 +0.030 A ATOM 35 C LIG 1 10.897 1.911 2.268 0.00 0.00 +0.120 C ATOM 36 O LIG 1 10.509 2.237 -1.379 0.00 0.00 -0.274 OA BRANCH 32 37 ATOM 37 C LIG 1 14.650 -0.729 -1.730 0.00 0.00 +0.071 C BRANCH 37 38 ATOM 38 C LIG 1 14.349 -2.204 -1.890 0.00 0.00 -0.043 A ATOM 39 C LIG 1 13.101 -2.620 -2.382 0.00 0.00 +0.007 A ATOM 40 C LIG 1 12.802 -3.977 -2.505 0.00 0.00 +0.038 A ATOM 41 C LIG 1 13.754 -4.922 -2.142 0.00 0.00 +0.123 A ATOM 42 F LIG 1 13.466 -6.224 -2.264 0.00 0.00 -0.205 F ATOM 43 C LIG 1 14.998 -4.534 -1.656 0.00 0.00 +0.038 A ATOM 44 C LIG 1 15.294 -3.176 -1.523 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 16 22 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 3 45 ATOM 45 C LIG 1 -0.156 -0.150 0.533 0.00 0.00 +0.247 C ATOM 46 N LIG 1 -1.254 0.489 -0.026 0.00 0.00 -0.295 N ATOM 47 C LIG 1 -1.743 -0.012 -1.316 0.00 0.00 +0.126 C ATOM 48 C LIG 1 -3.233 0.360 -1.570 0.00 0.00 +0.071 C ATOM 49 C LIG 1 -3.877 -0.623 -2.547 0.00 0.00 +0.026 C ATOM 50 N LIG 1 -4.020 0.574 -0.321 0.00 0.00 -0.295 NA ATOM 51 C LIG 1 -3.394 1.711 0.409 0.00 0.00 +0.103 C ATOM 52 C LIG 1 -1.843 1.768 0.383 0.00 0.00 +0.123 C ATOM 53 O LIG 1 0.484 -1.004 -0.082 0.00 0.00 -0.270 OA BRANCH 50 54 ATOM 54 C LIG 1 -4.092 -0.626 0.552 0.00 0.00 +0.105 C BRANCH 54 55 ATOM 55 C LIG 1 -5.344 -1.541 0.362 0.00 0.00 +0.085 C ATOM 56 N LIG 1 -6.625 -0.819 0.646 0.00 0.00 -0.287 NA ATOM 57 C LIG 1 -7.018 -1.029 2.056 0.00 0.00 +0.103 C ATOM 58 C LIG 1 -7.083 -2.508 2.551 0.00 0.00 +0.065 C ATOM 59 C LIG 1 -8.520 -2.996 2.712 0.00 0.00 +0.025 C ATOM 60 N LIG 1 -6.364 -3.459 1.679 0.00 0.00 -0.311 NA ATOM 61 H LIG 1 -6.152 -4.306 2.205 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 -5.119 -2.836 1.214 0.00 0.00 +0.101 C BRANCH 56 63 ATOM 63 C LIG 1 -7.667 -1.274 -0.313 0.00 0.00 +0.181 C BRANCH 63 64 ATOM 64 C LIG 1 -9.049 -0.613 -0.116 0.00 0.00 +0.234 C ATOM 65 N LIG 1 -10.138 -1.383 -0.518 0.00 0.00 -0.268 N ATOM 66 C LIG 1 -11.490 -1.018 -0.387 0.00 0.00 +0.058 A ATOM 67 C LIG 1 -12.326 -2.009 -0.885 0.00 0.00 +0.070 A ATOM 68 N LIG 1 -13.672 -1.960 -0.885 0.00 0.00 -0.257 NA ATOM 69 C LIG 1 -14.204 -0.831 -0.358 0.00 0.00 +0.115 A ATOM 70 C LIG 1 -13.456 0.233 0.162 0.00 0.00 -0.023 A ATOM 71 C LIG 1 -11.539 -3.181 -1.422 0.00 0.00 +0.025 C ATOM 72 C LIG 1 -11.816 -3.397 -2.910 0.00 0.00 +0.019 C ATOM 73 C LIG 1 -11.846 -4.451 -0.622 0.00 0.00 +0.019 C ATOM 74 C LIG 1 -12.056 0.122 0.150 0.00 0.00 +0.030 A ATOM 75 C LIG 1 -10.087 -2.704 -1.180 0.00 0.00 +0.126 C ATOM 76 O LIG 1 -9.163 0.523 0.351 0.00 0.00 -0.274 OA BRANCH 70 77 ATOM 77 C LIG 1 -14.128 1.444 0.759 0.00 0.00 +0.071 C BRANCH 77 78 ATOM 78 C LIG 1 -15.148 2.101 -0.142 0.00 0.00 -0.043 A ATOM 79 C LIG 1 -16.511 2.088 0.199 0.00 0.00 +0.007 A ATOM 80 C LIG 1 -17.454 2.695 -0.631 0.00 0.00 +0.038 A ATOM 81 C LIG 1 -17.035 3.312 -1.804 0.00 0.00 +0.123 A ATOM 82 F LIG 1 -17.940 3.898 -2.599 0.00 0.00 -0.205 F ATOM 83 C LIG 1 -15.690 3.336 -2.163 0.00 0.00 +0.038 A ATOM 84 C LIG 1 -14.746 2.731 -1.332 0.00 0.00 +0.007 A ENDBRANCH 77 78 ENDBRANCH 70 77 ENDBRANCH 63 64 ENDBRANCH 56 63 ENDBRANCH 54 55 ENDBRANCH 50 54 ENDBRANCH 3 45 TORSDOF 14