REMARK Name = BDB061133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.771 -0.222 -0.188 0.00 0.00 +0.069 A ATOM 2 C LIG 1 1.542 -0.902 -0.239 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.352 -0.215 0.012 0.00 0.00 +0.057 A ATOM 4 C LIG 1 0.371 1.168 0.315 0.00 0.00 +0.051 A ATOM 5 C LIG 1 1.602 1.832 0.366 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.795 1.146 0.117 0.00 0.00 +0.030 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.861 1.825 0.552 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -1.209 2.788 -0.519 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -2.402 3.668 -0.086 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -2.174 4.461 1.142 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -1.930 5.870 0.847 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -1.077 3.900 1.960 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -1.008 2.356 1.931 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 6.053 -1.549 -0.753 0.00 0.00 +0.189 A ATOM 15 N LIG 1 5.241 -2.635 -0.938 0.00 0.00 -0.122 NA ATOM 16 N LIG 1 3.986 -2.250 -0.749 0.00 0.00 -0.060 NA ATOM 17 N LIG 1 3.975 -0.930 -0.445 0.00 0.00 -0.219 N ATOM 18 C LIG 1 5.266 -0.458 -0.440 0.00 0.00 +0.151 A BRANCH 14 19 ATOM 19 C LIG 1 7.499 -1.575 -0.875 0.00 0.00 +0.361 C ATOM 20 O LIG 1 8.202 -0.584 -0.704 0.00 0.00 -0.243 OA BRANCH 19 22 ATOM 21 C LIG 1 9.398 -2.876 -1.323 0.00 0.00 +0.280 C ATOM 22 O LIG 1 7.979 -2.812 -1.196 0.00 0.00 -0.463 OA ENDBRANCH 19 22 ENDBRANCH 14 19 ENDBRANCH 1 17 BRANCH 3 23 ATOM 23 N LIG 1 -0.928 -0.807 -0.003 0.00 0.00 -0.280 N ATOM 24 H LIG 1 -1.656 -0.136 0.235 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.269 -2.115 -0.247 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -0.515 -3.031 -0.551 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -2.726 -2.404 -0.204 0.00 0.00 +0.057 A ATOM 28 C LIG 1 -3.577 -2.015 0.846 0.00 0.00 +0.059 A ATOM 29 CL LIG 1 -2.955 -1.214 2.255 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -4.954 -2.300 0.775 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -5.916 -1.888 1.854 0.00 0.00 +0.048 C ATOM 32 C LIG 1 -5.433 -3.001 -0.340 0.00 0.00 +0.148 A ATOM 33 F LIG 1 -6.746 -3.272 -0.432 0.00 0.00 -0.203 F ATOM 34 C LIG 1 -4.587 -3.459 -1.361 0.00 0.00 +0.061 A ATOM 35 C LIG 1 -3.239 -3.117 -1.301 0.00 0.00 +0.040 A BRANCH 34 36 ATOM 36 N LIG 1 -5.112 -4.050 -2.521 0.00 0.00 -0.356 N ATOM 37 H LIG 1 -4.465 -4.663 -3.009 0.00 0.00 +0.142 HD ATOM 38 H LIG 1 -6.022 -4.481 -2.367 0.00 0.00 +0.142 HD ENDBRANCH 34 36 ENDBRANCH 25 27 ENDBRANCH 3 23 TORSDOF 7