REMARK Name = BDB011399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.836 1.605 0.774 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.722 0.701 -0.286 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.593 0.682 -0.648 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.430 -0.052 -1.633 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.749 0.621 -1.381 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.674 1.567 -0.323 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -3.545 2.274 0.155 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.300 1.574 0.095 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.424 2.168 0.998 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.901 0.347 -2.125 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -3.803 -0.365 -3.471 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -2.737 -0.644 -4.013 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -4.987 -0.667 -4.104 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -4.900 -1.143 -4.995 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.222 -0.309 -3.635 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.331 0.362 -2.484 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.869 0.831 -1.871 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -5.145 0.686 -1.724 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.462 -1.548 -1.342 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -0.942 -2.453 -2.282 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -0.944 -3.822 -2.022 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -0.436 -4.651 -2.946 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -1.457 -4.317 -0.827 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -1.455 -6.007 -0.501 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -1.976 -3.436 0.119 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -1.977 -2.061 -0.136 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 4.304 2.551 2.886 0.00 0.00 +0.321 A ATOM 28 N LIG 1 3.642 1.454 3.281 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 2.521 1.162 2.590 0.00 0.00 +0.230 A ATOM 30 C LIG 1 2.058 1.904 1.515 0.00 0.00 +0.078 A ATOM 31 C LIG 1 2.815 3.021 1.225 0.00 0.00 +0.131 A ATOM 32 N LIG 1 3.942 3.360 1.881 0.00 0.00 -0.202 NA BRANCH 27 34 ATOM 33 C LIG 1 5.797 2.074 4.618 0.00 0.00 +0.280 C ATOM 34 O LIG 1 5.464 2.923 3.529 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 1.780 0.052 2.963 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 2.299 -0.626 4.101 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.763 -0.089 -0.946 0.00 0.00 +0.081 C ATOM 38 C LIG 1 2.935 0.742 -1.469 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.234 -1.273 -0.105 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6