REMARK Name = BDB006020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.411 0.891 -0.074 0.00 0.00 +0.176 C ATOM 2 C LIG 1 6.276 1.250 1.150 0.00 0.00 +0.238 C ATOM 3 O LIG 1 6.769 2.368 1.295 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 6.298 0.290 2.162 0.00 0.00 -0.285 N ATOM 5 C LIG 1 5.158 0.433 3.079 0.00 0.00 +0.078 C ATOM 6 C LIG 1 5.712 0.078 4.461 0.00 0.00 +0.025 C ATOM 7 C LIG 1 7.132 0.607 4.376 0.00 0.00 +0.034 C ATOM 8 C LIG 1 3.938 -0.406 2.699 0.00 0.00 +0.041 C ATOM 9 C LIG 1 2.817 0.422 2.055 0.00 0.00 +0.111 C ATOM 10 N LIG 1 2.928 0.619 0.608 0.00 0.00 -0.283 N ATOM 11 C LIG 1 2.304 -0.221 -0.306 0.00 0.00 +0.305 C ATOM 12 N LIG 1 1.046 -0.695 0.018 0.00 0.00 -0.282 N ATOM 13 C LIG 1 0.025 0.191 0.605 0.00 0.00 +0.128 C ATOM 14 C LIG 1 -1.252 0.260 -0.247 0.00 0.00 +0.128 C ATOM 15 N LIG 1 -1.827 -1.067 -0.519 0.00 0.00 -0.282 N ATOM 16 C LIG 1 -2.962 -1.226 -1.307 0.00 0.00 +0.305 C ATOM 17 N LIG 1 -3.787 -0.098 -1.374 0.00 0.00 -0.283 N ATOM 18 C LIG 1 -4.574 0.124 -0.152 0.00 0.00 +0.141 C ATOM 19 C LIG 1 -5.196 1.518 0.009 0.00 0.00 +0.176 C ATOM 20 C LIG 1 -6.637 1.455 -0.523 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -7.564 1.127 0.230 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 -6.858 1.657 -1.867 0.00 0.00 -0.285 N ATOM 23 C LIG 1 -5.920 2.241 -2.827 0.00 0.00 +0.078 C ATOM 24 C LIG 1 -6.734 2.325 -4.125 0.00 0.00 +0.025 C ATOM 25 C LIG 1 -8.133 2.639 -3.618 0.00 0.00 +0.034 C ATOM 26 C LIG 1 -4.577 1.541 -3.060 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -8.244 1.758 -2.372 0.00 0.00 +0.162 C ATOM 28 C LIG 1 -4.484 0.073 -2.656 0.00 0.00 +0.111 C ATOM 29 O LIG 1 -3.225 -2.259 -1.915 0.00 0.00 -0.252 OA ATOM 30 C LIG 1 -0.894 -2.199 -0.413 0.00 0.00 +0.128 C ATOM 31 C LIG 1 0.527 -1.790 -0.811 0.00 0.00 +0.128 C ATOM 32 O LIG 1 2.857 -0.530 -1.362 0.00 0.00 -0.252 OA ATOM 33 C LIG 1 7.525 0.158 2.971 0.00 0.00 +0.162 C ATOM 34 C LIG 1 4.000 1.496 0.101 0.00 0.00 +0.141 C ENDROOT BRANCH 1 36 ATOM 35 C LIG 1 6.546 -1.177 -0.806 0.00 0.00 +0.228 C ATOM 36 N LIG 1 5.411 -0.537 -0.374 0.00 0.00 -0.302 N ATOM 37 H LIG 1 4.540 -0.945 -0.715 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 7.652 -0.642 -0.781 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 6.318 -2.599 -1.329 0.00 0.00 +0.177 C BRANCH 39 41 ATOM 40 C LIG 1 5.197 -4.691 -0.900 0.00 0.00 +0.101 C ATOM 41 N LIG 1 5.431 -3.341 -0.408 0.00 0.00 -0.311 NA ATOM 42 H LIG 1 5.893 -3.389 0.504 0.00 0.00 +0.122 HD ENDBRANCH 39 41 ENDBRANCH 35 39 ENDBRANCH 1 36 BRANCH 19 43 ATOM 43 N LIG 1 -5.306 1.886 1.429 0.00 0.00 -0.301 N ATOM 44 H LIG 1 -5.888 1.270 1.989 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -5.361 3.223 1.779 0.00 0.00 +0.230 C ATOM 46 O LIG 1 -5.120 4.127 0.981 0.00 0.00 -0.274 OA BRANCH 45 47 ATOM 47 C LIG 1 -5.764 3.478 3.251 0.00 0.00 +0.137 C ATOM 48 C LIG 1 -7.274 3.311 3.394 0.00 0.00 +0.034 C BRANCH 47 49 ATOM 49 N LIG 1 -5.400 4.849 3.666 0.00 0.00 -0.309 NA ATOM 50 H LIG 1 -5.656 5.480 2.901 0.00 0.00 +0.122 HD ATOM 51 C LIG 1 -3.971 4.985 3.914 0.00 0.00 +0.101 C ENDBRANCH 47 49 ENDBRANCH 45 47 ENDBRANCH 19 43 BRANCH 27 52 ATOM 52 C LIG 1 -8.871 0.376 -2.680 0.00 0.00 +0.234 C ATOM 53 N LIG 1 -8.969 -0.448 -1.584 0.00 0.00 -0.303 N ATOM 54 H LIG 1 -8.668 -0.087 -0.681 0.00 0.00 +0.150 HD ATOM 55 O LIG 1 -9.323 0.078 -3.783 0.00 0.00 -0.274 OA BRANCH 53 56 ATOM 56 C LIG 1 -9.655 -1.728 -1.612 0.00 0.00 +0.134 C BRANCH 56 57 ATOM 57 C LIG 1 -10.486 -1.857 -0.339 0.00 0.00 -0.023 A ATOM 58 C LIG 1 -9.928 -2.294 0.875 0.00 0.00 +0.006 A ATOM 59 C LIG 1 -10.707 -2.365 2.032 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -12.049 -1.991 1.995 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -12.614 -1.543 0.803 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -11.838 -1.470 -0.355 0.00 0.00 +0.006 A ENDBRANCH 56 57 BRANCH 56 63 ATOM 63 C LIG 1 -8.724 -2.911 -1.867 0.00 0.00 -0.023 A ATOM 64 C LIG 1 -9.277 -4.153 -2.228 0.00 0.00 +0.006 A ATOM 65 C LIG 1 -8.460 -5.263 -2.462 0.00 0.00 +0.000 A ATOM 66 C LIG 1 -7.078 -5.149 -2.340 0.00 0.00 +0.000 A ATOM 67 C LIG 1 -6.513 -3.929 -1.983 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -7.328 -2.820 -1.746 0.00 0.00 +0.006 A ENDBRANCH 56 63 ENDBRANCH 53 56 ENDBRANCH 27 52 BRANCH 33 69 ATOM 69 C LIG 1 8.922 0.661 2.529 0.00 0.00 +0.234 C ATOM 70 N LIG 1 9.290 0.336 1.244 0.00 0.00 -0.303 N ATOM 71 H LIG 1 8.612 -0.053 0.590 0.00 0.00 +0.150 HD ATOM 72 O LIG 1 9.715 1.136 3.345 0.00 0.00 -0.274 OA BRANCH 70 73 ATOM 73 C LIG 1 10.636 0.547 0.736 0.00 0.00 +0.134 C BRANCH 73 74 ATOM 74 C LIG 1 11.119 -0.746 0.082 0.00 0.00 -0.023 A ATOM 75 C LIG 1 10.827 -1.056 -1.257 0.00 0.00 +0.006 A ATOM 76 C LIG 1 11.257 -2.258 -1.821 0.00 0.00 +0.000 A ATOM 77 C LIG 1 11.969 -3.176 -1.053 0.00 0.00 +0.000 A ATOM 78 C LIG 1 12.251 -2.894 0.283 0.00 0.00 +0.000 A ATOM 79 C LIG 1 11.827 -1.690 0.848 0.00 0.00 +0.006 A ENDBRANCH 73 74 BRANCH 73 80 ATOM 80 C LIG 1 10.780 1.784 -0.153 0.00 0.00 -0.023 A ATOM 81 C LIG 1 9.679 2.458 -0.703 0.00 0.00 +0.006 A ATOM 82 C LIG 1 9.858 3.587 -1.510 0.00 0.00 +0.000 A ATOM 83 C LIG 1 11.140 4.051 -1.789 0.00 0.00 +0.000 A ATOM 84 C LIG 1 12.248 3.389 -1.263 0.00 0.00 +0.000 A ATOM 85 C LIG 1 12.069 2.268 -0.451 0.00 0.00 +0.006 A ENDBRANCH 73 80 ENDBRANCH 70 73 ENDBRANCH 33 69 TORSDOF 14