REMARK Name = BDB044103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.353 -0.070 -0.138 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.970 -0.044 -0.774 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.487 -0.914 -0.847 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.350 0.947 -1.664 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.623 1.895 -1.947 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.693 0.651 -2.360 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -3.555 -0.149 -1.473 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.694 0.260 -0.554 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.583 -0.898 -2.004 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.627 -1.216 -3.190 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.654 -1.317 -0.981 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.896 -1.540 -1.710 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.957 -2.348 -2.318 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.606 -0.472 -2.177 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.395 0.691 -1.861 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.518 -0.909 -3.071 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -9.367 0.028 -3.782 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -10.283 0.790 -2.818 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.235 -0.847 -4.698 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.537 0.978 -4.652 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -5.164 -2.561 -0.230 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -5.986 -2.864 0.998 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -6.979 -3.851 0.964 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -7.748 -4.120 2.098 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.532 -3.405 3.275 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.548 -2.419 3.319 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.777 -2.149 2.187 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -3.400 1.933 -2.843 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -4.042 2.695 -1.726 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -5.387 2.638 -1.442 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -6.099 2.090 -1.919 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -5.605 3.416 -0.340 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -4.493 3.965 0.093 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -3.518 3.545 -0.774 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 1.368 -0.727 -1.129 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.452 -0.001 -2.364 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 1.188 0.927 -2.181 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.791 -0.979 -0.624 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 3.486 0.230 -0.035 0.00 0.00 +0.216 C ATOM 40 N LIG 1 4.731 -0.069 0.467 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.160 -0.965 0.250 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 3.001 1.352 0.018 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 5.627 0.951 0.994 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 7.068 0.406 0.925 0.00 0.00 +0.233 C ATOM 45 N LIG 1 8.060 1.321 1.200 0.00 0.00 -0.312 N ATOM 46 H LIG 1 7.824 2.287 1.391 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 7.309 -0.766 0.633 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 9.467 0.934 1.215 0.00 0.00 +0.129 C BRANCH 48 49 ATOM 49 C LIG 1 10.055 0.695 -0.199 0.00 0.00 +0.117 C BRANCH 49 50 ATOM 50 C LIG 1 11.515 0.287 -0.077 0.00 0.00 +0.059 A ATOM 51 N LIG 1 12.363 1.172 0.516 0.00 0.00 -0.258 NA ATOM 52 C LIG 1 13.662 0.811 0.620 0.00 0.00 +0.111 A ATOM 53 C LIG 1 14.166 -0.394 0.160 0.00 0.00 +0.020 A ATOM 54 C LIG 1 13.290 -1.286 -0.445 0.00 0.00 +0.003 A ATOM 55 C LIG 1 11.945 -0.945 -0.567 0.00 0.00 +0.025 A ENDBRANCH 49 50 BRANCH 49 56 ATOM 56 N LIG 1 9.911 1.894 -1.056 0.00 0.00 -0.321 NA ATOM 57 H LIG 1 10.584 2.584 -0.715 0.00 0.00 +0.119 HD ATOM 58 H LIG 1 8.987 2.286 -0.902 0.00 0.00 +0.119 HD ENDBRANCH 49 56 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 59 ATOM 59 C LIG 1 5.223 1.481 2.383 0.00 0.00 +0.034 C BRANCH 59 60 ATOM 60 C LIG 1 5.061 0.502 3.568 0.00 0.00 -0.015 C ATOM 61 C LIG 1 3.882 -0.457 3.417 0.00 0.00 +0.007 C ATOM 62 C LIG 1 6.332 -0.267 3.920 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 43 59 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 63 ATOM 63 C LIG 1 0.259 -0.815 1.209 0.00 0.00 +0.028 C BRANCH 63 65 ATOM 64 C LIG 1 -1.835 0.406 2.103 0.00 0.00 +0.007 C ATOM 65 C LIG 1 -0.386 -0.008 2.361 0.00 0.00 -0.015 C ATOM 66 C LIG 1 -0.320 -0.825 3.656 0.00 0.00 +0.007 C ENDBRANCH 63 65 ENDBRANCH 1 63 TORSDOF 25