REMARK Name = BDB044618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.234 -0.635 -2.612 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.268 -1.648 -2.591 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.204 0.045 -1.906 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.051 1.206 -1.523 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.097 -0.056 -2.794 0.00 0.00 +0.161 C BRANCH 5 8 ATOM 6 N LIG 1 -2.825 0.425 -1.109 0.00 0.00 -0.301 N ATOM 7 H LIG 1 -2.802 1.377 -1.467 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -1.917 -0.500 -1.563 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -1.789 -1.613 -1.053 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -3.652 0.184 0.080 0.00 0.00 +0.186 C BRANCH 10 11 ATOM 11 C LIG 1 -4.856 1.118 -0.020 0.00 0.00 +0.328 C ATOM 12 O LIG 1 -4.806 2.245 -0.506 0.00 0.00 -0.249 OA BRANCH 11 14 ATOM 13 C LIG 1 -7.135 1.366 0.464 0.00 0.00 +0.280 C ATOM 14 O LIG 1 -5.973 0.537 0.497 0.00 0.00 -0.467 OA ENDBRANCH 11 14 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 C LIG 1 -2.864 0.474 1.364 0.00 0.00 +0.069 C BRANCH 15 16 ATOM 16 C LIG 1 -3.555 -0.013 2.614 0.00 0.00 -0.045 A ATOM 17 C LIG 1 -3.567 -1.380 2.924 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -4.219 -1.837 4.070 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.863 -0.935 4.915 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.854 0.426 4.615 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.202 0.887 3.471 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 -1.745 -0.550 -4.106 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -3.145 0.037 -4.317 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -0.872 -0.197 -5.318 0.00 0.00 +0.009 C ENDBRANCH 5 22 ENDBRANCH 1 5 BRANCH 3 25 ATOM 25 C LIG 1 2.503 -0.750 -1.649 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 N LIG 1 3.529 0.172 -1.180 0.00 0.00 -0.302 N ATOM 27 H LIG 1 3.246 0.811 -0.444 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 4.630 0.506 -1.930 0.00 0.00 +0.247 C ATOM 29 O LIG 1 4.914 -0.044 -2.996 0.00 0.00 -0.273 OA BRANCH 28 30 ATOM 30 C LIG 1 5.497 1.668 -1.383 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 5.746 1.577 0.108 0.00 0.00 -0.010 A ATOM 32 C LIG 1 6.587 0.584 0.635 0.00 0.00 +0.006 A ATOM 33 C LIG 1 6.776 0.472 2.013 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.129 1.350 2.880 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.295 2.344 2.370 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.104 2.458 0.992 0.00 0.00 +0.006 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 O LIG 1 6.752 1.722 -2.061 0.00 0.00 -0.378 OA ATOM 38 H LIG 1 6.593 1.304 -2.930 0.00 0.00 +0.211 HD ENDBRANCH 30 37 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 39 ATOM 39 C LIG 1 2.338 -1.953 -0.705 0.00 0.00 +0.034 C BRANCH 39 40 ATOM 40 C LIG 1 2.312 -1.667 0.814 0.00 0.00 -0.015 C ATOM 41 C LIG 1 1.117 -0.823 1.249 0.00 0.00 +0.007 C ATOM 42 C LIG 1 2.299 -2.994 1.581 0.00 0.00 +0.007 C ENDBRANCH 39 40 ENDBRANCH 25 39 ENDBRANCH 3 25 TORSDOF 15