REMARK Name = BDB044177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 -1.135 -1.592 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.433 -0.552 -0.599 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.217 0.383 -0.279 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.769 -0.921 -0.541 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.253 -1.791 -1.258 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.568 -0.187 0.561 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.010 -0.278 0.354 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.412 -1.208 0.434 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.677 0.644 -0.421 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.113 1.624 -0.912 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.189 0.388 -0.595 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -6.782 1.637 -1.069 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.214 2.238 -1.656 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.805 2.248 -0.416 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -8.450 1.742 0.488 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.967 3.490 -0.920 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.969 4.387 -0.375 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.863 5.661 -1.230 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.385 3.816 -0.524 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.646 4.745 1.080 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -6.484 -0.755 -1.576 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -6.409 -2.115 -0.923 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -5.355 -2.989 -1.213 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -5.242 -4.204 -0.539 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.190 -4.568 0.413 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.263 -3.721 0.685 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.373 -2.501 0.021 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 -2.166 -0.680 1.962 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -2.635 -2.058 2.307 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -3.466 -2.319 3.373 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -3.851 -1.642 4.019 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -3.677 -3.666 3.413 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -3.023 -4.286 2.461 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -2.382 -3.299 1.759 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 1.933 -1.143 -1.008 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 O LIG 1 2.896 -1.489 -1.998 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 3.779 -1.314 -1.606 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.080 -2.133 0.169 0.00 0.00 +0.046 C BRANCH 38 39 ATOM 39 C LIG 1 2.002 -1.480 1.569 0.00 0.00 +0.080 C BRANCH 39 42 ATOM 40 N LIG 1 3.548 0.419 1.508 0.00 0.00 -0.304 N ATOM 41 H LIG 1 2.839 0.842 0.931 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.376 -0.892 1.911 0.00 0.00 +0.217 C ATOM 43 O LIG 1 4.277 -1.544 2.426 0.00 0.00 -0.275 OA BRANCH 40 44 ATOM 44 C LIG 1 4.882 1.035 1.431 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 5.652 0.386 0.239 0.00 0.00 +0.234 C ATOM 46 N LIG 1 6.921 0.869 0.019 0.00 0.00 -0.302 N ATOM 47 H LIG 1 7.344 1.480 0.708 0.00 0.00 +0.150 HD ATOM 48 O LIG 1 5.145 -0.451 -0.515 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 7.823 0.238 -0.953 0.00 0.00 +0.164 C BRANCH 49 50 ATOM 50 C LIG 1 8.393 -1.026 -0.278 0.00 0.00 +0.231 C ATOM 51 O LIG 1 9.472 -1.064 0.307 0.00 0.00 -0.274 OA ATOM 52 N LIG 1 7.563 -2.113 -0.296 0.00 0.00 -0.328 N ATOM 53 H LIG 1 7.829 -2.906 0.274 0.00 0.00 +0.145 HD ATOM 54 H LIG 1 6.569 -1.998 -0.494 0.00 0.00 +0.145 HD ENDBRANCH 49 50 BRANCH 49 55 ATOM 55 C LIG 1 8.982 1.170 -1.337 0.00 0.00 +0.086 C BRANCH 55 56 ATOM 56 C LIG 1 8.550 2.432 -2.011 0.00 0.00 +0.038 A ATOM 57 N LIG 1 9.238 3.613 -1.873 0.00 0.00 -0.348 N ATOM 58 H LIG 1 10.080 3.758 -1.332 0.00 0.00 +0.166 HD ATOM 59 C LIG 1 8.594 4.559 -2.621 0.00 0.00 +0.196 A ATOM 60 N LIG 1 7.545 4.059 -3.230 0.00 0.00 -0.244 NA ATOM 61 C LIG 1 7.515 2.734 -2.874 0.00 0.00 +0.133 A ENDBRANCH 55 56 ENDBRANCH 49 55 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 62 ATOM 62 C LIG 1 5.577 1.129 2.822 0.00 0.00 +0.015 C ATOM 63 C LIG 1 6.771 0.185 3.031 0.00 0.00 +0.010 C BRANCH 62 65 ATOM 64 C LIG 1 4.847 3.526 3.386 0.00 0.00 +0.004 C ATOM 65 C LIG 1 6.017 2.577 3.152 0.00 0.00 +0.002 C ENDBRANCH 62 65 ENDBRANCH 44 62 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 66 ATOM 66 C LIG 1 1.495 -2.483 2.643 0.00 0.00 -0.005 C ATOM 67 C LIG 1 1.386 -1.827 4.022 0.00 0.00 +0.008 C ATOM 68 C LIG 1 2.272 -3.800 2.741 0.00 0.00 +0.008 C ENDBRANCH 39 66 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 69 ATOM 69 C LIG 1 0.379 -0.335 -2.913 0.00 0.00 +0.028 C BRANCH 69 70 ATOM 70 C LIG 1 0.718 -1.123 -4.197 0.00 0.00 -0.015 C ATOM 71 C LIG 1 -0.327 -2.196 -4.511 0.00 0.00 +0.007 C ATOM 72 C LIG 1 0.820 -0.153 -5.378 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 1 69 TORSDOF 27