REMARK Name = BDB040803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.043 -2.524 2.325 0.00 0.00 +0.111 C ATOM 2 C LIG 1 -2.356 -1.855 2.772 0.00 0.00 +0.129 C ATOM 3 N LIG 1 -2.732 -1.825 1.386 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -1.367 -1.927 0.942 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.763 -1.063 0.800 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -3.719 -0.709 -0.552 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -4.747 0.039 -1.124 0.00 0.00 +0.132 A ATOM 8 F LIG 1 -4.663 0.354 -2.425 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -5.854 0.454 -0.383 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.897 0.084 0.960 0.00 0.00 +0.132 A ATOM 11 F LIG 1 -6.945 0.440 1.716 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.877 -0.664 1.548 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 -6.968 1.272 -0.998 0.00 0.00 +0.111 C ATOM 14 C LIG 1 -6.460 2.579 -1.605 0.00 0.00 +0.227 C ATOM 15 O LIG 1 -5.531 3.230 -1.131 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -7.156 3.061 -2.689 0.00 0.00 -0.256 N ATOM 17 H LIG 1 -6.829 3.940 -3.065 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 -8.322 2.577 -3.226 0.00 0.00 +0.219 C ATOM 19 O LIG 1 -8.919 3.192 -4.105 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 -8.864 1.305 -2.623 0.00 0.00 +0.097 C ATOM 21 C LIG 1 -7.746 0.457 -2.037 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 1.421 -2.218 2.462 0.00 0.00 +0.401 C ATOM 23 N LIG 1 0.175 -2.010 2.973 0.00 0.00 -0.275 N ATOM 24 H LIG 1 0.149 -1.465 3.824 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 1.671 -2.840 1.441 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 2.338 -1.616 3.256 0.00 0.00 -0.444 OA BRANCH 26 32 ATOM 27 C LIG 1 8.128 -1.265 0.042 0.00 0.00 +0.140 C ATOM 28 N LIG 1 6.919 -0.601 0.517 0.00 0.00 -0.258 N ATOM 29 C LIG 1 6.614 -0.733 1.874 0.00 0.00 +0.309 C ATOM 30 N LIG 1 5.293 -0.555 2.235 0.00 0.00 -0.278 N ATOM 31 C LIG 1 4.119 -1.056 1.516 0.00 0.00 +0.155 C ATOM 32 C LIG 1 3.708 -1.772 2.815 0.00 0.00 +0.213 C ATOM 33 C LIG 1 4.737 -0.896 3.544 0.00 0.00 +0.155 C ATOM 34 O LIG 1 7.450 -1.069 2.716 0.00 0.00 -0.252 OA BRANCH 28 35 ATOM 35 C LIG 1 6.271 0.308 -0.387 0.00 0.00 +0.037 A ATOM 36 C LIG 1 6.313 0.092 -1.772 0.00 0.00 +0.024 A ATOM 37 C LIG 1 5.696 0.980 -2.662 0.00 0.00 +0.005 A ATOM 38 C LIG 1 5.044 2.121 -2.191 0.00 0.00 -0.050 A ATOM 39 C LIG 1 4.350 3.051 -3.141 0.00 0.00 +0.044 C ATOM 40 C LIG 1 5.004 2.350 -0.814 0.00 0.00 +0.005 A ATOM 41 C LIG 1 5.619 1.460 0.074 0.00 0.00 +0.024 A ENDBRANCH 28 35 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 6