REMARK Name = BDB044150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.274 -0.533 1.375 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.327 -0.055 2.266 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.389 -0.404 0.565 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.353 -0.548 -0.656 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.688 -0.068 1.323 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -4.735 0.266 0.362 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.650 -0.155 -0.561 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.868 0.946 0.721 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -6.022 1.416 1.850 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.940 1.082 -0.376 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -8.179 1.436 0.306 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -8.118 1.868 1.222 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -9.395 0.982 -0.088 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -9.600 0.332 -1.101 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -10.314 1.348 0.832 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -11.698 0.935 0.702 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -12.338 1.501 -0.571 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -12.402 1.550 1.921 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -11.828 -0.590 0.780 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.561 2.153 -1.408 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.655 1.633 -2.498 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.284 1.921 -2.490 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.449 1.403 -3.480 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -3.976 0.602 -4.491 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.340 0.316 -4.513 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.177 0.828 -3.521 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -4.100 -1.191 2.296 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -4.606 -2.451 1.627 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -3.715 -3.431 1.172 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -4.189 -4.577 0.529 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.558 -4.755 0.339 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.455 -3.791 0.791 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.982 -2.646 1.434 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.093 -0.633 0.828 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 0.494 0.737 0.203 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.292 1.776 1.185 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.964 1.631 1.884 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.917 0.842 -0.350 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 4.236 0.446 0.214 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.430 0.618 -0.770 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.972 0.622 0.713 0.00 0.00 +0.216 C ATOM 42 O LIG 1 2.718 0.622 1.915 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 5.393 0.262 1.080 0.00 0.00 +0.156 C ATOM 44 C LIG 1 5.527 -1.197 1.499 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 45 N LIG 1 7.794 0.783 1.065 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.755 0.625 2.067 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 6.643 0.732 0.314 0.00 0.00 +0.233 C ATOM 48 O LIG 1 6.606 1.027 -0.880 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 9.063 1.299 0.542 0.00 0.00 +0.102 C BRANCH 49 50 ATOM 50 C LIG 1 10.252 0.674 1.336 0.00 0.00 +0.145 C BRANCH 50 51 ATOM 51 O LIG 1 9.780 -0.341 2.243 0.00 0.00 -0.389 OA ATOM 52 H LIG 1 9.420 -1.060 1.685 0.00 0.00 +0.210 HD ENDBRANCH 50 51 BRANCH 50 53 ATOM 53 C LIG 1 11.368 0.095 0.462 0.00 0.00 +0.153 C BRANCH 53 54 ATOM 54 C LIG 1 10.884 -0.838 -0.621 0.00 0.00 +0.309 C ATOM 55 O LIG 1 11.297 -0.807 -1.773 0.00 0.00 -0.251 OA BRANCH 54 57 ATOM 56 C LIG 1 9.478 -2.638 -1.124 0.00 0.00 +0.280 C ATOM 57 O LIG 1 9.970 -1.726 -0.140 0.00 0.00 -0.468 OA ENDBRANCH 54 57 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 49 50 BRANCH 49 58 ATOM 58 C LIG 1 9.053 2.843 0.613 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 10.267 3.551 -0.019 0.00 0.00 -0.015 C ATOM 60 C LIG 1 10.177 5.057 0.243 0.00 0.00 +0.007 C ATOM 61 C LIG 1 10.369 3.299 -1.524 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 49 58 ENDBRANCH 45 49 ENDBRANCH 43 47 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 62 ATOM 62 C LIG 1 0.232 -1.845 -0.120 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 1.567 -2.614 -0.048 0.00 0.00 -0.015 C ATOM 64 C LIG 1 1.783 -3.281 1.313 0.00 0.00 +0.007 C ATOM 65 C LIG 1 1.598 -3.682 -1.145 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 1 34 TORSDOF 27