REMARK Name = BDB054978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.358 2.007 -1.643 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -4.737 3.158 -2.082 0.00 0.00 -0.132 NA ATOM 3 N LIG 1 -3.772 2.827 -2.930 0.00 0.00 -0.065 NA ATOM 4 N LIG 1 -3.771 1.491 -3.030 0.00 0.00 -0.251 N ATOM 5 C LIG 1 -4.798 0.942 -2.325 0.00 0.00 +0.135 A ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 -6.514 2.051 -0.684 0.00 0.00 +0.155 C BRANCH 6 7 ATOM 7 C LIG 1 -6.270 3.143 0.346 0.00 0.00 -0.021 A ATOM 8 C LIG 1 -5.585 2.933 1.554 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -5.394 3.976 2.466 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -5.875 5.253 2.182 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -6.547 5.489 0.985 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -6.743 4.446 0.079 0.00 0.00 +0.006 A ENDBRANCH 6 7 BRANCH 6 14 ATOM 13 C LIG 1 -6.127 -0.183 0.443 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -6.929 0.758 -0.150 0.00 0.00 -0.301 N ATOM 15 H LIG 1 -7.883 0.775 0.207 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -4.900 -0.109 0.499 0.00 0.00 -0.274 OA BRANCH 13 29 ATOM 17 C LIG 1 -10.616 -0.740 1.732 0.00 0.00 +0.176 C ATOM 18 C LIG 1 -9.091 -0.936 1.874 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -8.563 -0.666 2.956 0.00 0.00 -0.273 OA ATOM 20 N LIG 1 -8.335 -1.447 0.825 0.00 0.00 -0.285 N ATOM 21 C LIG 1 -8.715 -2.616 0.023 0.00 0.00 +0.078 C ATOM 22 C LIG 1 -7.436 -2.928 -0.761 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -6.355 -2.679 0.273 0.00 0.00 +0.034 C ATOM 24 C LIG 1 -9.916 -2.503 -0.921 0.00 0.00 +0.041 C ATOM 25 C LIG 1 -11.139 -3.276 -0.405 0.00 0.00 +0.109 C ATOM 26 N LIG 1 -11.966 -2.542 0.550 0.00 0.00 -0.299 N ATOM 27 C LIG 1 -13.260 -2.083 0.287 0.00 0.00 +0.216 C ATOM 28 O LIG 1 -13.816 -1.286 1.045 0.00 0.00 -0.276 OA ATOM 29 C LIG 1 -6.860 -1.427 0.998 0.00 0.00 +0.162 C ATOM 30 C LIG 1 -11.334 -2.104 1.808 0.00 0.00 +0.139 C BRANCH 17 32 ATOM 31 C LIG 1 -10.524 1.322 0.355 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -11.067 0.079 0.602 0.00 0.00 -0.301 N ATOM 33 H LIG 1 -12.084 0.111 0.495 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -9.392 1.632 0.704 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -11.418 2.217 -0.538 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -10.959 3.670 -0.448 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -13.773 2.540 -1.109 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -12.828 2.027 -0.126 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -12.986 2.500 0.766 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 17 32 BRANCH 27 40 ATOM 40 C LIG 1 -13.938 -2.582 -0.985 0.00 0.00 +0.099 C BRANCH 40 41 ATOM 41 C LIG 1 -15.412 -2.152 -1.118 0.00 0.00 -0.008 C ATOM 42 C LIG 1 -15.904 -2.404 -2.545 0.00 0.00 +0.008 C ATOM 43 C LIG 1 -16.307 -2.906 -0.128 0.00 0.00 +0.008 C ENDBRANCH 40 41 ENDBRANCH 27 40 ENDBRANCH 13 29 ENDBRANCH 6 14 ENDBRANCH 1 6 BRANCH 4 44 ATOM 44 C LIG 1 -2.799 0.827 -3.866 0.00 0.00 +0.145 C BRANCH 44 45 ATOM 45 C LIG 1 -2.081 -0.347 -3.199 0.00 0.00 +0.023 C BRANCH 45 46 ATOM 46 C LIG 1 -1.308 -0.010 -1.919 0.00 0.00 +0.002 C BRANCH 46 47 ATOM 47 C LIG 1 -0.139 0.952 -2.148 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C LIG 1 0.677 1.238 -0.880 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 C LIG 1 1.265 0.015 -0.165 0.00 0.00 +0.000 C BRANCH 49 50 ATOM 50 C LIG 1 2.226 -0.799 -1.033 0.00 0.00 +0.000 C BRANCH 50 51 ATOM 51 C LIG 1 2.653 -2.124 -0.393 0.00 0.00 +0.002 C BRANCH 51 52 ATOM 52 C LIG 1 3.424 -2.013 0.923 0.00 0.00 +0.019 C BRANCH 52 53 ATOM 53 C LIG 1 4.762 -1.297 0.777 0.00 0.00 +0.104 C BRANCH 53 54 ATOM 54 N LIG 1 5.542 -1.412 1.992 0.00 0.00 -0.315 N ATOM 55 H LIG 1 5.073 -1.261 2.877 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 6.921 -1.358 1.970 0.00 0.00 +0.213 C ATOM 57 O LIG 1 7.580 -1.294 0.940 0.00 0.00 -0.276 OA BRANCH 56 58 ATOM 58 C LIG 1 7.529 -1.416 3.360 0.00 0.00 +0.096 C BRANCH 58 59 ATOM 59 C LIG 1 9.053 -1.281 3.377 0.00 0.00 +0.009 C BRANCH 59 60 ATOM 60 C LIG 1 9.516 0.150 3.082 0.00 0.00 +0.002 C BRANCH 60 61 ATOM 61 C LIG 1 11.018 0.356 3.297 0.00 0.00 +0.019 C BRANCH 61 62 ATOM 62 C LIG 1 11.893 -0.415 2.316 0.00 0.00 +0.104 C BRANCH 62 63 ATOM 63 N LIG 1 13.293 -0.078 2.500 0.00 0.00 -0.315 N ATOM 64 H LIG 1 13.595 0.295 3.393 0.00 0.00 +0.149 HD ATOM 65 C LIG 1 14.250 -0.429 1.571 0.00 0.00 +0.213 C ATOM 66 O LIG 1 13.997 -1.013 0.524 0.00 0.00 -0.276 OA BRANCH 65 67 ATOM 67 C LIG 1 15.652 -0.042 1.999 0.00 0.00 +0.096 C BRANCH 67 68 ATOM 68 C LIG 1 16.655 -0.133 0.849 0.00 0.00 +0.009 C BRANCH 68 69 ATOM 69 C LIG 1 18.062 0.265 1.308 0.00 0.00 +0.002 C BRANCH 69 70 ATOM 70 C LIG 1 19.090 0.272 0.163 0.00 0.00 +0.016 C BRANCH 70 71 ATOM 71 C LIG 1 19.484 1.679 -0.338 0.00 0.00 +0.069 C ATOM 72 C LIG 1 20.509 1.704 -1.490 0.00 0.00 +0.108 C ATOM 73 C LIG 1 19.782 1.494 -2.834 0.00 0.00 +0.105 C ATOM 74 N LIG 1 20.120 0.132 -3.184 0.00 0.00 -0.294 N ATOM 75 H LIG 1 19.932 -0.313 -4.074 0.00 0.00 +0.151 HD ATOM 76 C LIG 1 21.216 -0.300 -2.461 0.00 0.00 +0.300 C ATOM 77 O LIG 1 21.851 -1.317 -2.667 0.00 0.00 -0.253 OA ATOM 78 C LIG 1 18.288 1.765 -2.697 0.00 0.00 +0.093 C ATOM 79 N LIG 1 21.476 0.633 -1.478 0.00 0.00 -0.294 N ATOM 80 H LIG 1 22.231 0.496 -0.817 0.00 0.00 +0.151 HD ATOM 81 S LIG 1 18.090 2.577 -1.089 0.00 0.00 -0.154 S ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 56 58 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 4 44 TORSDOF 31