REMARK Name = BDB001450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.705 0.624 0.726 0.00 0.00 -0.266 N ATOM 2 C LIG 1 -1.604 1.778 0.817 0.00 0.00 +0.194 C ATOM 3 C LIG 1 -2.688 1.452 1.849 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -2.873 2.168 2.837 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.540 0.404 1.634 0.00 0.00 -0.283 N ATOM 6 H LIG 1 -4.327 0.409 2.273 0.00 0.00 +0.155 HD ATOM 7 C LIG 1 -3.585 -0.455 0.525 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.486 -0.824 -0.266 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -2.686 -1.655 -1.386 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -3.959 -2.122 -1.704 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -5.043 -1.794 -0.899 0.00 0.00 +0.016 A ATOM 12 I LIG 1 -4.233 -3.337 -3.365 0.00 0.00 -0.044 I ATOM 13 C LIG 1 -4.852 -0.976 0.217 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.070 -0.554 0.095 0.00 0.00 +0.250 C ATOM 15 O LIG 1 -0.232 -1.405 -0.207 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 16 ATOM 16 C LIG 1 -2.098 2.312 -0.531 0.00 0.00 -0.018 A ATOM 17 C LIG 1 -1.263 2.269 -1.664 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -1.692 2.772 -2.895 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -2.953 3.347 -3.006 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -3.484 3.964 -4.521 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.782 3.437 -1.892 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.353 2.933 -0.660 0.00 0.00 +0.007 A ENDBRANCH 2 16 BRANCH 1 23 ATOM 23 C LIG 1 0.570 0.701 1.487 0.00 0.00 +0.194 C BRANCH 23 24 ATOM 24 C LIG 1 0.608 -0.303 2.640 0.00 0.00 -0.018 A ATOM 25 C LIG 1 1.229 -1.556 2.520 0.00 0.00 +0.007 A ATOM 26 C LIG 1 1.222 -2.464 3.583 0.00 0.00 +0.020 A ATOM 27 C LIG 1 0.590 -2.129 4.777 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 0.576 -3.249 6.082 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -0.037 -0.894 4.917 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -0.030 0.013 3.854 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 33 ATOM 31 N LIG 1 1.884 0.173 -0.576 0.00 0.00 -0.312 N ATOM 32 H LIG 1 1.159 -0.531 -0.717 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 1.891 0.776 0.663 0.00 0.00 +0.238 C ATOM 34 O LIG 1 2.911 1.286 1.130 0.00 0.00 -0.273 OA BRANCH 31 35 ATOM 35 C LIG 1 3.101 0.026 -1.356 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 C LIG 1 3.973 -1.146 -0.859 0.00 0.00 +0.102 C BRANCH 36 38 ATOM 37 C LIG 1 6.184 -0.327 -1.467 0.00 0.00 +0.104 C ATOM 38 N LIG 1 5.222 -1.419 -1.590 0.00 0.00 -0.307 NA ATOM 39 C LIG 1 4.996 -1.767 -2.989 0.00 0.00 +0.104 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 23 33 ENDBRANCH 1 23 TORSDOF 7