REMARK Name = BDB012044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.242 0.720 -0.658 0.00 0.00 +0.008 C ATOM 2 C LIG 1 1.464 0.521 0.419 0.00 0.00 +0.008 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.005 0.556 0.385 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -0.682 1.113 1.479 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -2.076 1.221 1.476 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -2.814 0.761 0.383 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -2.147 0.177 -0.703 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -0.752 0.064 -0.693 0.00 0.00 +0.008 A BRANCH 6 9 ATOM 9 C LIG 1 -4.289 0.977 0.388 0.00 0.00 +0.244 C ATOM 10 N LIG 1 -5.044 0.160 -0.434 0.00 0.00 -0.307 N ATOM 11 H LIG 1 -4.639 -0.709 -0.754 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -4.787 1.839 1.102 0.00 0.00 -0.270 OA BRANCH 10 13 ATOM 13 C LIG 1 -6.481 0.323 -0.490 0.00 0.00 +0.093 C ATOM 14 C LIG 1 -7.263 -0.327 0.658 0.00 0.00 +0.131 C ATOM 15 N LIG 1 -8.596 -0.525 0.097 0.00 0.00 -0.287 N ATOM 16 C LIG 1 -9.787 -0.364 0.779 0.00 0.00 +0.237 C ATOM 17 O LIG 1 -10.805 0.009 0.190 0.00 0.00 -0.274 OA ATOM 18 C LIG 1 -8.579 -0.410 -1.359 0.00 0.00 +0.164 C ATOM 19 C LIG 1 -7.097 -0.318 -1.725 0.00 0.00 +0.055 C BRANCH 18 20 ATOM 20 C LIG 1 -9.208 -1.625 -2.067 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -9.380 -1.433 -3.422 0.00 0.00 -0.307 N ATOM 22 H LIG 1 -9.073 -0.566 -3.847 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -9.480 -2.682 -1.503 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -9.885 -2.466 -4.316 0.00 0.00 +0.103 C ATOM 25 C LIG 1 -10.427 -1.821 -5.586 0.00 0.00 -0.024 A ATOM 26 C LIG 1 -10.056 -2.276 -6.868 0.00 0.00 -0.042 A ATOM 27 C LIG 1 -10.560 -1.630 -8.007 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -11.455 -0.569 -7.888 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -11.859 -0.143 -6.627 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.094 -3.425 -7.050 0.00 0.00 +0.035 C ATOM 31 C LIG 1 -9.058 -4.333 -5.827 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -11.354 -0.767 -5.486 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -8.777 -3.503 -4.580 0.00 0.00 +0.027 C ENDBRANCH 21 24 ENDBRANCH 18 20 BRANCH 16 34 ATOM 34 C LIG 1 -9.762 -0.565 2.312 0.00 0.00 +0.164 C BRANCH 34 35 ATOM 35 C LIG 1 -10.874 -1.526 2.842 0.00 0.00 -0.011 C ATOM 36 C LIG 1 -10.647 -1.775 4.351 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -12.302 -0.976 2.665 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -10.773 -2.888 2.123 0.00 0.00 +0.013 C ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 N LIG 1 -9.866 0.784 2.873 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -10.559 1.399 2.459 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -9.051 1.239 3.883 0.00 0.00 +0.230 C ATOM 42 O LIG 1 -8.184 0.542 4.407 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 -9.309 2.707 4.285 0.00 0.00 +0.137 C ATOM 44 C LIG 1 -8.457 3.610 3.399 0.00 0.00 +0.034 C BRANCH 43 45 ATOM 45 N LIG 1 -8.948 2.936 5.700 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 -8.041 2.484 5.856 0.00 0.00 +0.122 HD ATOM 47 C LIG 1 -9.915 2.337 6.612 0.00 0.00 +0.101 C ENDBRANCH 43 45 ENDBRANCH 41 43 ENDBRANCH 34 39 ENDBRANCH 16 34 ENDBRANCH 10 13 ENDBRANCH 6 9 ENDBRANCH 2 3 BRANCH 1 51 ATOM 48 C LIG 1 6.515 1.133 -0.522 0.00 0.00 -0.045 A ATOM 49 C LIG 1 5.741 1.863 -1.431 0.00 0.00 +0.004 A ATOM 50 C LIG 1 4.353 1.701 -1.473 0.00 0.00 +0.008 A ATOM 51 C LIG 1 3.709 0.816 -0.601 0.00 0.00 -0.025 A ATOM 52 C LIG 1 4.488 0.056 0.280 0.00 0.00 +0.008 A ATOM 53 C LIG 1 5.878 0.212 0.317 0.00 0.00 +0.004 A BRANCH 48 54 ATOM 54 C LIG 1 8.014 1.362 -0.428 0.00 0.00 +0.067 C BRANCH 54 55 ATOM 55 C LIG 1 8.466 1.972 0.909 0.00 0.00 +0.163 C BRANCH 55 56 ATOM 56 C LIG 1 9.973 2.366 1.069 0.00 0.00 +0.237 C ATOM 57 N LIG 1 11.033 1.478 0.892 0.00 0.00 -0.284 N ATOM 58 C LIG 1 11.051 0.141 0.261 0.00 0.00 +0.167 C ATOM 59 C LIG 1 11.201 0.298 -1.261 0.00 0.00 +0.067 C ATOM 60 C LIG 1 12.364 1.218 -1.586 0.00 0.00 -0.040 A ATOM 61 C LIG 1 12.893 2.091 -0.607 0.00 0.00 -0.027 A ATOM 62 C LIG 1 13.963 2.935 -0.944 0.00 0.00 +0.005 A ATOM 63 C LIG 1 14.483 2.934 -2.236 0.00 0.00 +0.000 A ATOM 64 C LIG 1 13.946 2.087 -3.204 0.00 0.00 +0.000 A ATOM 65 C LIG 1 12.889 1.234 -2.884 0.00 0.00 +0.004 A ATOM 66 C LIG 1 12.360 2.099 0.820 0.00 0.00 +0.144 C ATOM 67 O LIG 1 10.223 3.506 1.501 0.00 0.00 -0.274 OA BRANCH 58 68 ATOM 68 C LIG 1 10.070 -0.945 0.763 0.00 0.00 +0.234 C ATOM 69 N LIG 1 10.170 -2.155 0.103 0.00 0.00 -0.307 N ATOM 70 H LIG 1 10.996 -2.321 -0.458 0.00 0.00 +0.149 HD ATOM 71 O LIG 1 9.312 -0.756 1.707 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 C LIG 1 9.444 -3.369 0.465 0.00 0.00 +0.103 C ATOM 73 C LIG 1 9.985 -4.113 1.674 0.00 0.00 -0.024 A ATOM 74 C LIG 1 9.272 -5.265 2.073 0.00 0.00 -0.042 A ATOM 75 C LIG 1 9.720 -6.034 3.152 0.00 0.00 +0.004 A ATOM 76 C LIG 1 10.859 -5.654 3.854 0.00 0.00 +0.000 A ATOM 77 C LIG 1 11.565 -4.515 3.472 0.00 0.00 +0.000 A ATOM 78 C LIG 1 8.066 -5.686 1.274 0.00 0.00 +0.035 C ATOM 79 C LIG 1 7.180 -4.505 0.860 0.00 0.00 +0.007 C ATOM 80 C LIG 1 11.140 -3.753 2.381 0.00 0.00 +0.006 A ATOM 81 C LIG 1 7.925 -3.184 0.606 0.00 0.00 +0.027 C ENDBRANCH 69 72 ENDBRANCH 58 68 ENDBRANCH 55 56 BRANCH 55 83 ATOM 82 C LIG 1 7.509 4.247 0.421 0.00 0.00 +0.230 C ATOM 83 N LIG 1 7.666 3.168 1.272 0.00 0.00 -0.302 N ATOM 84 H LIG 1 7.677 3.394 2.258 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 7.972 4.282 -0.719 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C LIG 1 6.725 5.431 1.050 0.00 0.00 +0.137 C ATOM 87 C LIG 1 5.396 4.991 1.666 0.00 0.00 +0.034 C BRANCH 86 89 ATOM 88 C LIG 1 5.579 6.292 -0.959 0.00 0.00 +0.101 C ATOM 89 N LIG 1 6.572 6.543 0.081 0.00 0.00 -0.309 NA ATOM 90 H LIG 1 7.482 6.644 -0.380 0.00 0.00 +0.122 HD ENDBRANCH 86 89 ENDBRANCH 82 86 ENDBRANCH 55 83 ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 1 51 TORSDOF 19