REMARK Name = BDB044666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.957 -0.852 -0.061 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.236 0.101 0.662 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.143 -0.051 0.831 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.817 -1.128 0.241 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.076 -2.096 -0.457 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.306 -1.962 -0.604 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.237 -1.695 -0.200 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -2.840 -2.588 0.070 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.393 -0.608 -0.338 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.766 0.502 -0.692 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.960 -0.268 -0.496 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.783 -0.948 -0.298 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.753 -2.336 0.153 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.425 -2.889 -0.384 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.573 -1.673 -0.782 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -5.426 -0.448 -0.419 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -9.029 -0.820 -0.212 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -6.878 -2.446 1.694 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.977 -1.782 2.198 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -8.645 -1.441 1.508 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.127 -3.136 2.378 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.411 -1.751 3.581 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.145 -2.987 4.063 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.475 -3.051 5.435 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -10.188 -4.149 5.934 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.566 -5.185 5.082 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.245 -5.127 3.727 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.136 -1.887 6.331 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -7.813 -1.185 5.997 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -9.539 -4.036 3.221 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.291 -1.412 4.573 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -7.922 1.150 -1.115 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -7.930 0.474 -3.511 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -8.563 1.038 -2.423 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -9.566 1.144 -2.524 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -6.767 0.078 -3.482 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -8.858 0.283 -4.740 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -8.023 0.309 -6.021 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -11.057 0.942 -5.548 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -9.919 1.325 -4.720 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -9.521 2.199 -5.078 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -8.587 2.238 -0.214 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -7.932 2.246 1.185 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -8.353 3.628 -0.848 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -10.105 2.049 -0.036 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 3.328 -1.240 0.311 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 4.094 -0.109 -0.265 0.00 0.00 -0.289 N ATOM 48 C LIG 1 5.409 -0.023 0.224 0.00 0.00 +0.237 C ATOM 49 O LIG 1 5.806 -0.924 0.988 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 6.301 1.259 0.096 0.00 0.00 +0.167 C ATOM 51 N LIG 1 7.707 0.939 0.471 0.00 0.00 -0.284 N ATOM 52 C LIG 1 8.382 0.072 -0.397 0.00 0.00 +0.237 C ATOM 53 O LIG 1 7.754 -0.559 -1.252 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 8.367 2.065 1.118 0.00 0.00 +0.144 C ATOM 55 C LIG 1 8.348 3.255 0.179 0.00 0.00 -0.027 A ATOM 56 C LIG 1 7.389 3.341 -0.863 0.00 0.00 -0.040 A ATOM 57 C LIG 1 7.395 4.449 -1.716 0.00 0.00 +0.004 A ATOM 58 C LIG 1 8.319 5.476 -1.524 0.00 0.00 +0.000 A ATOM 59 C LIG 1 9.254 5.400 -0.493 0.00 0.00 +0.000 A ATOM 60 C LIG 1 9.266 4.295 0.358 0.00 0.00 +0.005 A ATOM 61 C LIG 1 6.402 2.194 -1.115 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 9.901 -0.181 -0.216 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 10.024 -1.384 0.599 0.00 0.00 -0.302 N ATOM 64 H LIG 1 9.516 -2.201 0.274 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 10.296 -1.321 1.959 0.00 0.00 +0.230 C ATOM 66 O LIG 1 10.481 -0.265 2.553 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 10.373 -2.712 2.627 0.00 0.00 +0.137 C ATOM 68 C LIG 1 10.566 -2.601 4.138 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 11.409 -3.553 1.973 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 11.239 -3.548 0.966 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 12.769 -3.083 2.206 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 10.684 -0.329 -1.568 0.00 0.00 -0.011 C ATOM 73 C LIG 1 10.331 -1.602 -2.369 0.00 0.00 +0.013 C ATOM 74 C LIG 1 12.197 -0.384 -1.259 0.00 0.00 +0.013 C ATOM 75 C LIG 1 10.437 0.908 -2.459 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 3.636 0.366 -1.597 0.00 0.00 +0.106 C ATOM 77 C LIG 1 4.605 0.050 -2.746 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 3.006 1.751 -1.615 0.00 0.00 +0.008 A ATOM 79 C LIG 1 2.337 2.183 -2.769 0.00 0.00 +0.128 A ATOM 80 F LIG 1 2.293 1.394 -3.851 0.00 0.00 -0.205 F ATOM 81 C LIG 1 1.683 3.412 -2.823 0.00 0.00 +0.039 A ATOM 82 C LIG 1 1.685 4.246 -1.709 0.00 0.00 +0.003 A ATOM 83 C LIG 1 2.331 3.842 -0.543 0.00 0.00 +0.000 A ATOM 84 C LIG 1 2.971 2.598 -0.492 0.00 0.00 +0.008 A ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 19