REMARK Name = BDB052625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.469 2.659 -1.247 0.00 0.00 +0.111 A ATOM 2 N LIG 1 -0.802 1.949 -0.110 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -2.014 1.326 -0.336 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -2.346 1.690 -1.635 0.00 0.00 +0.089 A ATOM 5 C LIG 1 -3.536 1.217 -2.204 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -4.364 0.383 -1.443 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -4.023 0.015 -0.130 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -2.829 0.494 0.446 0.00 0.00 +0.034 A ATOM 9 N LIG 1 -1.392 2.509 -2.177 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 0.765 3.487 -1.407 0.00 0.00 +0.074 C BRANCH 10 12 ATOM 11 C LIG 1 1.767 5.786 -1.177 0.00 0.00 +0.004 C ATOM 12 C LIG 1 0.514 4.942 -1.013 0.00 0.00 +0.004 C ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 2 13 ATOM 13 C LIG 1 -0.051 1.908 1.137 0.00 0.00 +0.158 C BRANCH 13 14 ATOM 14 C LIG 1 1.137 0.976 1.088 0.00 0.00 -0.028 A ATOM 15 C LIG 1 1.031 -0.336 0.604 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.143 -1.184 0.590 0.00 0.00 +0.009 A ATOM 17 C LIG 1 3.387 -0.749 1.066 0.00 0.00 -0.017 A ATOM 18 C LIG 1 3.486 0.556 1.570 0.00 0.00 +0.009 A ATOM 19 C LIG 1 2.376 1.405 1.586 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 4.556 -1.641 1.051 0.00 0.00 -0.004 A ATOM 21 C LIG 1 5.674 -1.435 0.218 0.00 0.00 +0.067 A ATOM 22 C LIG 1 6.801 -2.267 0.301 0.00 0.00 +0.015 A ATOM 23 C LIG 1 6.815 -3.338 1.192 0.00 0.00 +0.001 A ATOM 24 C LIG 1 5.710 -3.575 2.005 0.00 0.00 +0.001 A ATOM 25 C LIG 1 4.595 -2.734 1.938 0.00 0.00 +0.009 A BRANCH 21 26 ATOM 26 C LIG 1 5.735 -0.340 -0.769 0.00 0.00 +0.337 C ATOM 27 O LIG 1 6.644 0.460 -0.887 0.00 0.00 -0.245 OA BRANCH 26 28 ATOM 28 O LIG 1 4.692 -0.377 -1.614 0.00 0.00 -0.477 OA ATOM 29 H LIG 1 4.845 0.367 -2.232 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 21 26 ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 7 30 ATOM 30 C LIG 1 -4.947 -0.881 0.684 0.00 0.00 +0.175 C BRANCH 30 31 ATOM 31 C LIG 1 -5.198 -2.243 0.056 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -4.128 -3.139 -0.118 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -4.331 -4.395 -0.692 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.607 -4.777 -1.098 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.680 -3.905 -0.930 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.477 -2.648 -0.356 0.00 0.00 +0.006 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 O LIG 1 -6.170 -0.182 0.934 0.00 0.00 -0.383 OA ATOM 38 H LIG 1 -5.994 0.764 0.797 0.00 0.00 +0.211 HD ENDBRANCH 30 37 ENDBRANCH 7 30 TORSDOF 10