REMARK Name = BDB044110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.519 0.417 -0.049 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.643 0.317 -1.018 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.307 -0.435 -0.850 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 2.031 1.203 -1.995 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.396 2.203 -2.318 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.337 0.803 -2.716 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 4.343 0.546 -1.665 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.198 1.055 -0.800 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.626 0.119 -1.935 0.00 0.00 +0.234 C ATOM 10 O LIG 1 5.960 -0.351 -3.023 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 6.601 0.231 -0.746 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 7.776 -0.584 -1.029 0.00 0.00 -0.269 N ATOM 13 H LIG 1 8.021 -0.733 -2.004 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 8.693 -1.008 -0.119 0.00 0.00 +0.401 C ATOM 15 O LIG 1 9.712 -1.591 -0.456 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 8.337 -0.690 1.147 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 9.200 -1.007 2.267 0.00 0.00 +0.107 C ATOM 18 C LIG 1 10.554 -0.298 2.148 0.00 0.00 +0.055 C ATOM 19 C LIG 1 8.467 -0.444 3.493 0.00 0.00 +0.055 C ATOM 20 C LIG 1 9.352 -2.522 2.436 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 6.936 1.699 -0.409 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 7.656 2.455 -1.503 0.00 0.00 -0.045 A ATOM 23 C LIG 1 9.055 2.432 -1.576 0.00 0.00 +0.004 A ATOM 24 C LIG 1 9.724 3.117 -2.588 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.002 3.832 -3.540 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.611 3.867 -3.476 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.940 3.186 -2.461 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 3.074 -0.327 -3.736 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 2.913 -1.687 -3.142 0.00 0.00 +0.038 A ATOM 30 N LIG 1 3.983 -2.514 -2.893 0.00 0.00 -0.348 N ATOM 31 H LIG 1 4.956 -2.294 -3.082 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 3.503 -3.630 -2.276 0.00 0.00 +0.196 A ATOM 33 N LIG 1 2.195 -3.588 -2.158 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 1.810 -2.409 -2.743 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 -0.743 1.140 -0.637 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 -0.488 2.561 -0.631 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.170 2.715 -1.345 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -2.051 0.988 0.137 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 -2.802 -0.276 -0.206 0.00 0.00 +0.216 C ATOM 40 N LIG 1 -3.664 -0.691 0.783 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -3.979 0.015 1.435 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -2.711 -0.853 -1.286 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 -4.495 -1.893 0.644 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 -5.828 -1.627 -0.105 0.00 0.00 +0.233 C ATOM 45 N LIG 1 -5.697 -0.841 -1.236 0.00 0.00 -0.314 N ATOM 46 H LIG 1 -4.747 -0.718 -1.585 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -6.895 -2.148 0.211 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 -6.777 -0.658 -2.183 0.00 0.00 +0.105 C BRANCH 48 49 ATOM 49 C LIG 1 -7.631 0.582 -1.907 0.00 0.00 +0.034 C BRANCH 49 50 ATOM 50 C LIG 1 -8.566 0.401 -0.701 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 N LIG 1 -9.466 1.569 -0.487 0.00 0.00 -0.298 NA BRANCH 51 52 ATOM 52 C LIG 1 -10.028 1.525 0.895 0.00 0.00 +0.112 C BRANCH 52 53 ATOM 53 C LIG 1 -8.992 1.865 1.980 0.00 0.00 +0.171 C BRANCH 53 54 ATOM 54 O LIG 1 -8.251 3.026 1.605 0.00 0.00 -0.394 OA ATOM 55 H LIG 1 -8.101 2.924 0.644 0.00 0.00 +0.209 HD ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 BRANCH 51 56 ATOM 56 C LIG 1 -10.580 1.523 -1.480 0.00 0.00 +0.112 C BRANCH 56 57 ATOM 57 C LIG 1 -11.410 2.819 -1.532 0.00 0.00 +0.171 C BRANCH 57 58 ATOM 58 O LIG 1 -10.547 3.949 -1.640 0.00 0.00 -0.394 OA ATOM 59 H LIG 1 -9.776 3.729 -1.081 0.00 0.00 +0.209 HD ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 51 56 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 60 ATOM 60 C LIG 1 -4.683 -2.617 1.993 0.00 0.00 +0.034 C BRANCH 60 61 ATOM 61 C LIG 1 -5.000 -1.746 3.228 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -5.095 -2.632 4.474 0.00 0.00 +0.007 C ATOM 63 C LIG 1 -6.281 -0.929 3.084 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 43 60 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 64 ATOM 64 C LIG 1 0.275 -1.024 0.478 0.00 0.00 +0.028 C BRANCH 64 66 ATOM 65 C LIG 1 1.014 -0.753 2.902 0.00 0.00 +0.007 C ATOM 66 C LIG 1 -0.123 -1.161 1.962 0.00 0.00 -0.015 C ATOM 67 C LIG 1 -0.522 -2.611 2.252 0.00 0.00 +0.007 C ENDBRANCH 64 66 ENDBRANCH 1 64 TORSDOF 31