REMARK Name = BDB043673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -1.028 -0.762 -0.402 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N UNK 1 -1.942 -0.949 1.958 0.00 0.00 -0.308 N ATOM 3 H UNK 1 -1.817 -0.540 2.878 0.00 0.00 +0.149 HD ATOM 4 C UNK 1 -1.160 -0.266 1.062 0.00 0.00 +0.234 C ATOM 5 O UNK 1 -0.674 0.790 1.477 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK 1 -3.303 -1.419 1.686 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C UNK 1 -4.333 -0.305 2.057 0.00 0.00 +0.135 C BRANCH 7 8 ATOM 8 O UNK 1 -4.027 0.912 1.360 0.00 0.00 -0.390 OA ATOM 9 H UNK 1 -3.115 1.171 1.607 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C UNK 1 -5.816 -0.618 1.801 0.00 0.00 +0.046 C BRANCH 10 11 ATOM 11 C UNK 1 -6.192 -1.181 0.410 0.00 0.00 +0.080 C BRANCH 11 14 ATOM 12 N UNK 1 -5.971 0.947 -0.818 0.00 0.00 -0.315 N ATOM 13 H UNK 1 -6.149 1.382 0.079 0.00 0.00 +0.149 HD ATOM 14 C UNK 1 -5.596 -0.375 -0.749 0.00 0.00 +0.216 C ATOM 15 O UNK 1 -4.866 -0.915 -1.579 0.00 0.00 -0.276 OA BRANCH 12 16 ATOM 16 C UNK 1 -5.368 1.810 -1.815 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C UNK 1 -6.106 3.144 -1.899 0.00 0.00 +0.022 C BRANCH 17 19 ATOM 18 C UNK 1 -4.161 4.473 -2.879 0.00 0.00 +0.007 C ATOM 19 C UNK 1 -5.619 4.041 -3.051 0.00 0.00 -0.016 C ATOM 20 C UNK 1 -6.513 5.281 -3.160 0.00 0.00 +0.007 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 21 ATOM 21 C UNK 1 -7.735 -1.321 0.224 0.00 0.00 -0.005 C ATOM 22 C UNK 1 -8.393 -2.128 1.351 0.00 0.00 +0.008 C ATOM 23 C UNK 1 -8.081 -1.988 -1.115 0.00 0.00 +0.008 C ENDBRANCH 11 21 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 24 ATOM 24 C UNK 1 -3.574 -2.800 2.327 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C UNK 1 -3.015 -3.167 3.722 0.00 0.00 -0.009 C ATOM 26 C UNK 1 -1.518 -3.508 3.721 0.00 0.00 +0.003 C ATOM 27 C UNK 1 -1.091 -4.184 5.031 0.00 0.00 +0.000 C ATOM 28 C UNK 1 -1.984 -3.833 6.224 0.00 0.00 +0.000 C ATOM 29 C UNK 1 -2.524 -2.412 6.128 0.00 0.00 +0.000 C ATOM 30 C UNK 1 -3.337 -2.172 4.848 0.00 0.00 +0.003 C ENDBRANCH 24 25 ENDBRANCH 6 24 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 31 ATOM 31 N UNK 1 0.012 0.035 -1.105 0.00 0.00 -0.291 N ATOM 32 C UNK 1 1.323 -0.044 -0.634 0.00 0.00 +0.237 C ATOM 33 O UNK 1 1.631 -0.805 0.294 0.00 0.00 -0.274 OA ATOM 34 C UNK 1 -0.472 1.025 -2.053 0.00 0.00 +0.133 C BRANCH 32 35 ATOM 35 C UNK 1 2.410 0.838 -1.282 0.00 0.00 +0.163 C BRANCH 35 36 ATOM 36 N UNK 1 3.481 0.988 -0.296 0.00 0.00 -0.302 N ATOM 37 H UNK 1 3.620 0.186 0.318 0.00 0.00 +0.150 HD ATOM 38 C UNK 1 4.418 1.994 -0.347 0.00 0.00 +0.234 C ATOM 39 O UNK 1 4.375 2.900 -1.176 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C UNK 1 5.449 1.924 0.798 0.00 0.00 +0.162 C ATOM 41 N UNK 1 6.639 2.735 0.541 0.00 0.00 -0.290 N ATOM 42 C UNK 1 7.548 2.361 -0.422 0.00 0.00 +0.216 C ATOM 43 O UNK 1 7.411 1.330 -1.081 0.00 0.00 -0.276 OA ATOM 44 C UNK 1 6.760 3.814 1.503 0.00 0.00 +0.108 C ATOM 45 C UNK 1 5.973 3.315 2.703 0.00 0.00 +0.021 C ATOM 46 C UNK 1 4.831 2.531 2.066 0.00 0.00 +0.033 C BRANCH 42 47 ATOM 47 C UNK 1 8.741 3.282 -0.616 0.00 0.00 +0.098 C BRANCH 47 48 ATOM 48 C UNK 1 9.621 2.916 -1.819 0.00 0.00 +0.039 C BRANCH 48 49 ATOM 49 C UNK 1 10.643 1.786 -1.603 0.00 0.00 +0.161 C BRANCH 49 50 ATOM 50 N UNK 1 10.056 0.493 -1.224 0.00 0.00 -0.318 NA ATOM 51 H UNK 1 9.074 0.458 -1.531 0.00 0.00 +0.119 HD ATOM 52 H UNK 1 9.991 0.448 -0.200 0.00 0.00 +0.119 HD ENDBRANCH 49 50 BRANCH 49 53 ATOM 53 C UNK 1 11.701 2.208 -0.564 0.00 0.00 +0.322 C ATOM 54 O UNK 1 11.600 2.000 0.639 0.00 0.00 -0.249 OA BRANCH 53 55 ATOM 55 O UNK 1 12.748 2.888 -1.093 0.00 0.00 -0.480 OA ATOM 56 H UNK 1 12.726 2.950 -2.067 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 49 53 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 42 47 ENDBRANCH 38 40 ENDBRANCH 35 36 BRANCH 35 57 ATOM 57 C UNK 1 2.903 0.264 -2.624 0.00 0.00 +0.067 C BRANCH 57 58 ATOM 58 C UNK 1 3.721 -1.004 -2.513 0.00 0.00 -0.045 A ATOM 59 C UNK 1 5.118 -0.941 -2.407 0.00 0.00 +0.004 A ATOM 60 C UNK 1 5.876 -2.103 -2.272 0.00 0.00 +0.000 A ATOM 61 C UNK 1 5.246 -3.345 -2.253 0.00 0.00 +0.000 A ATOM 62 C UNK 1 3.858 -3.422 -2.367 0.00 0.00 +0.000 A ATOM 63 C UNK 1 3.099 -2.257 -2.496 0.00 0.00 +0.004 A ENDBRANCH 57 58 ENDBRANCH 35 57 ENDBRANCH 32 35 ENDBRANCH 1 31 BRANCH 1 64 ATOM 64 C UNK 1 -0.814 -2.282 -0.539 0.00 0.00 +0.089 C BRANCH 64 65 ATOM 65 C UNK 1 -1.287 -2.795 -1.862 0.00 0.00 +0.061 A ATOM 66 N UNK 1 -0.422 -2.942 -2.920 0.00 0.00 -0.241 NA ATOM 67 C UNK 1 -1.153 -3.384 -3.918 0.00 0.00 +0.196 A ATOM 68 N UNK 1 -2.461 -3.522 -3.551 0.00 0.00 -0.351 N ATOM 69 H UNK 1 -3.216 -3.830 -4.149 0.00 0.00 +0.166 HD ATOM 70 C UNK 1 -2.560 -3.167 -2.235 0.00 0.00 +0.107 A ENDBRANCH 64 65 ENDBRANCH 1 64 TORSDOF 27