REMARK Name = BDB040104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.391 -0.432 -1.995 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.118 0.110 -0.810 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.442 0.591 0.160 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.580 -0.001 -0.883 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.524 0.403 0.045 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.874 0.184 -0.257 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -4.225 -0.446 -1.477 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -3.251 -0.851 -2.410 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.919 -0.613 -2.084 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.677 -0.929 -2.852 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.153 -0.026 -1.906 0.00 0.00 -0.039 A ATOM 12 C LIG 1 2.775 0.043 -1.580 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.760 -0.518 -2.370 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.145 -1.168 -3.547 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.491 -1.270 -3.899 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.477 -0.714 -3.085 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.273 0.638 -0.917 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.584 1.185 -1.594 0.00 0.00 +0.087 C ATOM 19 C LIG 1 5.891 2.556 -1.724 0.00 0.00 +0.251 C ATOM 20 F LIG 1 5.245 2.771 -2.893 0.00 0.00 -0.206 F ATOM 21 F LIG 1 6.676 3.636 -1.516 0.00 0.00 -0.206 F ATOM 22 C LIG 1 4.995 2.146 -0.537 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 5.501 -0.368 0.232 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 4.270 0.561 2.931 0.00 0.00 +0.151 C ATOM 25 N LIG 1 5.668 0.554 2.591 0.00 0.00 -0.320 N ATOM 26 C LIG 1 6.242 0.155 1.411 0.00 0.00 +0.134 A ATOM 27 N LIG 1 7.547 0.307 1.510 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 7.827 0.819 2.754 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 6.690 0.960 3.392 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 -3.624 -1.525 -3.702 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -3.107 -2.781 -3.793 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.964 -1.651 -3.895 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -3.148 -0.853 -4.787 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 -4.956 0.587 0.723 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 N LIG 1 -5.526 -0.600 1.362 0.00 0.00 -0.307 NA ATOM 36 H LIG 1 -4.758 -1.166 1.724 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -6.543 -0.257 2.369 0.00 0.00 +0.017 C ATOM 38 C LIG 1 -6.844 -1.556 3.178 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -6.733 -0.704 4.461 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -5.861 0.284 3.658 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -7.768 0.458 1.827 0.00 0.00 +0.027 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 8