REMARK Name = BDB040218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.370 -1.092 0.372 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.240 0.143 0.214 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.134 1.264 0.508 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.532 -0.111 -0.439 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.513 0.798 -0.792 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.668 0.304 -1.412 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.796 -1.088 -1.647 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.786 -2.000 -1.283 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.650 -1.479 -0.673 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.423 -2.180 -0.178 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.283 -2.929 1.339 0.00 0.00 +0.099 A ATOM 12 N LIG 1 -2.051 -2.647 0.871 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -1.631 -1.368 0.930 0.00 0.00 +0.130 A ATOM 14 C LIG 1 -2.415 -0.371 1.502 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.696 -0.648 2.017 0.00 0.00 -0.035 A ATOM 16 C LIG 1 -4.113 -1.982 1.921 0.00 0.00 +0.039 A BRANCH 15 17 ATOM 17 C LIG 1 -4.646 0.505 2.614 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -5.261 0.193 4.033 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -5.038 1.664 4.413 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -3.938 1.711 3.341 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 -5.739 0.923 1.593 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 -5.342 0.872 0.155 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -4.576 1.789 -0.516 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.007 3.013 -0.025 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -4.443 1.314 -1.786 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -5.104 0.188 -1.906 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -5.674 -0.088 -0.688 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 S LIG 1 -3.839 -4.608 1.153 0.00 0.00 -0.106 S BRANCH 28 30 ATOM 29 C LIG 1 -3.570 -4.478 -1.609 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -4.604 -4.461 -0.496 0.00 0.00 +0.072 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 2.930 -3.478 -1.528 0.00 0.00 +0.418 C ATOM 32 F LIG 1 2.966 -4.190 -0.369 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.892 -3.986 -2.247 0.00 0.00 -0.166 F ATOM 34 F LIG 1 4.058 -3.814 -2.212 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 4.790 1.243 -1.811 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 5.936 1.047 -0.928 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 5.617 1.137 0.036 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 7.165 1.816 -1.199 0.00 0.00 +0.017 C ATOM 39 C LIG 1 7.594 1.776 -2.682 0.00 0.00 +0.022 C ATOM 40 C LIG 1 7.007 3.190 -2.871 0.00 0.00 +0.004 C ATOM 41 C LIG 1 6.898 3.331 -1.339 0.00 0.00 +0.022 C ATOM 42 C LIG 1 8.253 1.434 -0.207 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10