REMARK Name = BDB044617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.492 -2.033 0.755 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.469 -2.700 -0.008 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.482 -1.071 0.722 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.401 -0.010 1.338 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.802 -1.738 1.368 0.00 0.00 +0.161 C BRANCH 5 8 ATOM 6 N LIG 1 2.367 -0.015 0.563 0.00 0.00 -0.301 N ATOM 7 H LIG 1 2.502 0.180 1.549 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 1.656 -1.144 0.226 0.00 0.00 +0.234 C ATOM 9 O LIG 1 1.680 -1.644 -0.898 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 3.351 0.574 -0.357 0.00 0.00 +0.186 C BRANCH 10 11 ATOM 11 C LIG 1 4.725 0.036 0.045 0.00 0.00 +0.328 C ATOM 12 O LIG 1 5.082 -0.117 1.210 0.00 0.00 -0.249 OA BRANCH 11 14 ATOM 13 C LIG 1 6.797 -0.710 -0.750 0.00 0.00 +0.280 C ATOM 14 O LIG 1 5.487 -0.228 -1.050 0.00 0.00 -0.467 OA ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 C LIG 1 3.333 2.103 -0.238 0.00 0.00 +0.069 C BRANCH 15 16 ATOM 16 C LIG 1 4.199 2.799 -1.260 0.00 0.00 -0.045 A ATOM 17 C LIG 1 5.431 3.353 -0.890 0.00 0.00 +0.004 A ATOM 18 C LIG 1 6.238 3.980 -1.840 0.00 0.00 +0.000 A ATOM 19 C LIG 1 5.820 4.060 -3.167 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.596 3.513 -3.546 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.788 2.885 -2.598 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 22 ATOM 22 C LIG 1 1.450 -3.016 1.942 0.00 0.00 +0.012 C ATOM 23 C LIG 1 0.560 -3.645 3.022 0.00 0.00 +0.009 C ATOM 24 C LIG 1 2.834 -2.738 2.535 0.00 0.00 +0.009 C ENDBRANCH 5 22 ENDBRANCH 1 5 BRANCH 3 25 ATOM 25 C LIG 1 -2.674 -1.411 -0.200 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 N LIG 1 -3.813 -0.593 0.205 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -3.632 0.407 0.222 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -4.675 -1.048 1.183 0.00 0.00 +0.247 C ATOM 29 O LIG 1 -4.655 -2.207 1.606 0.00 0.00 -0.273 OA BRANCH 28 30 ATOM 30 C LIG 1 -5.751 -0.049 1.675 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 -5.236 1.356 1.898 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -5.734 2.424 1.137 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -5.240 3.717 1.320 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.244 3.957 2.264 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.745 2.906 3.031 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.240 1.614 2.853 0.00 0.00 +0.006 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 O LIG 1 -6.347 -0.511 2.887 0.00 0.00 -0.378 OA ATOM 38 H LIG 1 -6.234 -1.482 2.877 0.00 0.00 +0.211 HD ENDBRANCH 30 37 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 39 ATOM 39 C LIG 1 -2.281 -1.129 -1.658 0.00 0.00 +0.034 C BRANCH 39 40 ATOM 40 C LIG 1 -3.388 -1.419 -2.692 0.00 0.00 -0.015 C ATOM 41 C LIG 1 -2.904 -1.026 -4.090 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -3.818 -2.887 -2.688 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 25 39 ENDBRANCH 3 25 TORSDOF 15