REMARK Name = BDB041655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.275 -2.731 0.448 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.491 -2.030 0.320 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.616 -0.754 -0.217 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.947 -0.363 0.084 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.584 -1.315 0.773 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.683 0.895 -0.208 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.444 -0.118 -0.898 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.837 -0.526 -0.148 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.786 -2.407 0.677 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.901 -2.060 0.059 0.00 0.00 +0.242 C ATOM 11 O LIG 1 1.992 -2.638 -0.030 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.664 1.377 -1.009 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.571 2.234 0.101 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -0.747 3.621 -0.028 0.00 0.00 -0.029 A ATOM 15 C LIG 1 -1.026 4.157 -1.290 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -1.122 3.323 -2.402 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -0.940 1.946 -2.264 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 C LIG 1 -0.624 4.510 1.188 0.00 0.00 +0.151 C BRANCH 18 19 ATOM 19 N LIG 1 -1.684 4.245 2.203 0.00 0.00 -0.268 N ATOM 20 C LIG 1 -2.986 4.859 1.854 0.00 0.00 +0.141 C BRANCH 19 21 ATOM 21 C LIG 1 -1.379 3.900 3.463 0.00 0.00 +0.169 C ATOM 22 N LIG 1 -1.121 3.616 4.555 0.00 0.00 -0.174 NA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 23 ATOM 23 C LIG 1 -3.396 -3.684 0.782 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -2.985 -4.742 -0.034 0.00 0.00 +0.028 A ATOM 25 C LIG 1 -3.617 -5.984 0.060 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -4.675 -6.164 0.951 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.118 -5.099 1.734 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -4.491 -3.855 1.641 0.00 0.00 +0.028 A ENDBRANCH 9 23 BRANCH 8 29 ATOM 29 N LIG 1 2.066 -0.126 -0.854 0.00 0.00 -0.299 N ATOM 30 H LIG 1 2.565 -0.888 -1.303 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 2.830 0.932 -0.409 0.00 0.00 +0.245 C ATOM 32 O LIG 1 2.497 1.676 0.505 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 4.147 1.123 -1.079 0.00 0.00 +0.037 A ATOM 34 C LIG 1 5.159 1.798 -0.381 0.00 0.00 +0.025 A ATOM 35 C LIG 1 6.418 2.008 -0.966 0.00 0.00 +0.056 A ATOM 36 C LIG 1 6.642 1.549 -2.273 0.00 0.00 +0.012 A ATOM 37 C LIG 1 5.634 0.888 -2.977 0.00 0.00 +0.001 A ATOM 38 C LIG 1 4.388 0.677 -2.384 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 7.493 2.752 -0.213 0.00 0.00 +0.417 C ATOM 40 F LIG 1 7.365 4.103 -0.328 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.492 2.486 1.122 0.00 0.00 -0.166 F ATOM 42 F LIG 1 8.751 2.459 -0.648 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 8 29 BRANCH 1 44 ATOM 43 C LIG 1 0.405 -5.149 0.322 0.00 0.00 +0.025 C ATOM 44 C LIG 1 -0.085 -3.987 1.179 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 9