REMARK Name = BDB048915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.740 -0.733 0.287 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.695 -1.355 1.088 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.914 -0.625 -0.420 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.988 -0.022 -1.496 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.157 -1.278 0.217 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -4.280 -0.855 -0.627 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.026 -0.405 -1.504 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.583 -0.887 -0.198 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -5.892 -1.361 0.893 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.605 -0.347 -1.225 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.955 -0.728 -0.825 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -8.255 -1.671 -1.025 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -8.666 -0.127 0.165 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -8.380 0.925 0.715 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -9.754 -0.895 0.425 0.00 0.00 -0.446 OA BRANCH 15 16 ATOM 16 C LIG 1 -10.672 -0.348 1.380 0.00 0.00 +0.269 C BRANCH 16 17 ATOM 17 C LIG 1 -11.675 0.541 0.686 0.00 0.00 -0.010 A ATOM 18 C LIG 1 -12.476 0.028 -0.347 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -13.400 0.844 -0.997 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -13.531 2.183 -0.625 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -12.738 2.707 0.398 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -11.809 1.891 1.046 0.00 0.00 +0.007 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 23 ATOM 23 C LIG 1 -6.393 1.147 -1.531 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 -7.155 1.605 -2.757 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -6.588 1.483 -4.034 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.311 1.871 -5.167 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.603 2.379 -5.036 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.171 2.511 -3.771 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.449 2.132 -2.636 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 10 23 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 30 ATOM 30 C LIG 1 -3.048 -2.812 0.263 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 -2.329 -3.344 1.482 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -2.887 -3.188 2.762 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -2.221 -3.672 3.890 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -0.998 -4.326 3.751 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.438 -4.492 2.484 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.102 -4.009 1.354 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 5 30 ENDBRANCH 3 5 BRANCH 1 37 ATOM 37 C LIG 1 0.518 -0.165 -0.202 0.00 0.00 +0.102 C BRANCH 37 38 ATOM 38 C LIG 1 0.554 1.368 0.003 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 0.784 1.887 1.437 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -0.346 1.527 2.400 0.00 0.00 +0.007 C ATOM 41 C LIG 1 0.957 3.413 1.405 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 37 38 BRANCH 37 42 ATOM 42 C LIG 1 1.740 -0.925 0.382 0.00 0.00 +0.143 C BRANCH 42 43 ATOM 43 O LIG 1 1.561 -2.325 0.091 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 2.307 -2.794 0.525 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 3.059 -0.444 -0.238 0.00 0.00 +0.129 C BRANCH 45 48 ATOM 46 N LIG 1 5.456 -0.682 -0.112 0.00 0.00 -0.304 N ATOM 47 H LIG 1 5.480 0.177 -0.648 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 4.252 -1.186 0.319 0.00 0.00 +0.216 C ATOM 49 O LIG 1 4.154 -2.167 1.051 0.00 0.00 -0.276 OA BRANCH 46 50 ATOM 50 C LIG 1 6.728 -1.257 0.300 0.00 0.00 +0.156 C ATOM 51 C LIG 1 7.062 -2.486 -0.540 0.00 0.00 +0.038 C BRANCH 50 54 ATOM 52 N LIG 1 9.062 -0.574 0.655 0.00 0.00 -0.308 N ATOM 53 H LIG 1 9.095 -1.439 1.188 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 7.831 -0.179 0.172 0.00 0.00 +0.233 C ATOM 55 O LIG 1 7.609 0.937 -0.304 0.00 0.00 -0.274 OA BRANCH 52 56 ATOM 56 C LIG 1 10.287 0.234 0.655 0.00 0.00 +0.102 C BRANCH 56 57 ATOM 57 C LIG 1 10.898 0.398 -0.754 0.00 0.00 +0.028 C BRANCH 57 59 ATOM 58 C LIG 1 10.806 -2.075 -1.452 0.00 0.00 +0.007 C ATOM 59 C LIG 1 11.667 -0.826 -1.295 0.00 0.00 -0.015 C ATOM 60 C LIG 1 12.302 -0.467 -2.642 0.00 0.00 +0.007 C ENDBRANCH 57 59 ENDBRANCH 56 57 BRANCH 56 61 ATOM 61 C LIG 1 10.093 1.572 1.427 0.00 0.00 +0.145 C BRANCH 61 62 ATOM 62 O LIG 1 11.303 1.844 2.157 0.00 0.00 -0.389 OA ATOM 63 H LIG 1 11.117 2.606 2.743 0.00 0.00 +0.210 HD ENDBRANCH 61 62 BRANCH 61 64 ATOM 64 C LIG 1 9.772 2.785 0.554 0.00 0.00 +0.153 C BRANCH 64 65 ATOM 65 C LIG 1 8.753 3.630 1.268 0.00 0.00 +0.307 C ATOM 66 O LIG 1 8.970 4.166 2.346 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 7.557 3.713 0.633 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 7.480 3.080 -0.122 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 61 64 ENDBRANCH 56 61 ENDBRANCH 52 56 ENDBRANCH 50 54 ENDBRANCH 46 50 ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 28