REMARK Name = BDB057961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.070 0.754 2.109 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.394 0.854 1.665 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -2.421 0.175 2.342 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.101 -0.571 3.488 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.785 -0.635 3.951 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.231 0.029 3.265 0.00 0.00 +0.013 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 2.017 3.727 -0.326 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.954 2.267 -0.771 0.00 0.00 +0.093 C ATOM 9 N LIG 1 0.989 1.429 -0.026 0.00 0.00 -0.286 N ATOM 10 C LIG 1 1.030 1.432 1.376 0.00 0.00 +0.247 C ATOM 11 O LIG 1 1.911 1.986 2.026 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 0.705 0.147 -0.705 0.00 0.00 +0.184 C ATOM 13 C LIG 1 1.997 -0.493 -1.097 0.00 0.00 +0.151 A ATOM 14 N LIG 1 2.214 -1.730 -1.490 0.00 0.00 -0.133 NA ATOM 15 N LIG 1 3.559 -1.855 -1.766 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 4.136 -0.696 -1.531 0.00 0.00 +0.137 A ATOM 17 N LIG 1 3.186 0.193 -1.129 0.00 0.00 -0.311 N ATOM 18 C LIG 1 3.335 1.593 -0.781 0.00 0.00 +0.147 C BRANCH 16 19 ATOM 19 C LIG 1 5.649 -0.411 -1.713 0.00 0.00 +0.057 C ATOM 20 C LIG 1 6.408 -0.057 -0.409 0.00 0.00 +0.011 C ATOM 21 C LIG 1 7.595 -0.866 -0.970 0.00 0.00 +0.001 C ATOM 22 C LIG 1 6.563 -1.659 -1.798 0.00 0.00 +0.011 C ENDBRANCH 16 19 ENDBRANCH 1 10 BRANCH 3 23 ATOM 23 C LIG 1 -3.851 0.233 1.821 0.00 0.00 +0.318 C ATOM 24 F LIG 1 -4.743 -0.075 2.818 0.00 0.00 -0.193 F ATOM 25 F LIG 1 -4.173 1.521 1.471 0.00 0.00 -0.193 F BRANCH 23 26 ATOM 26 C LIG 1 -4.090 -0.698 0.607 0.00 0.00 +0.142 A ATOM 27 C LIG 1 -5.464 -0.759 0.032 0.00 0.00 +0.016 A ATOM 28 C LIG 1 -5.667 -1.607 -1.056 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -6.931 -1.721 -1.651 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -8.000 -0.978 -1.155 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -7.805 -0.124 -0.071 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -4.537 -2.386 -1.586 0.00 0.00 +0.272 A ATOM 33 O LIG 1 -4.674 -3.147 -2.537 0.00 0.00 -0.266 OA ATOM 34 N LIG 1 -3.333 -2.203 -0.956 0.00 0.00 -0.242 N ATOM 35 H LIG 1 -2.543 -2.744 -1.301 0.00 0.00 +0.192 HD ATOM 36 C LIG 1 -6.543 -0.012 0.522 0.00 0.00 +0.011 A ATOM 37 N LIG 1 -3.100 -1.391 0.109 0.00 0.00 -0.169 NA ENDBRANCH 23 26 ENDBRANCH 3 23 TORSDOF 4