REMARK Name = BDB030029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.071 -0.135 -1.586 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.612 -0.706 -2.092 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.495 -0.416 -1.226 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -1.480 -0.124 -2.124 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -1.655 0.572 -2.854 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 -2.291 -0.923 -0.124 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 -6.269 -0.120 -1.071 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.933 -0.405 -0.750 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -3.888 -0.081 -1.633 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -4.192 0.536 -2.846 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -3.212 0.862 -3.706 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -5.515 0.825 -3.177 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -5.891 1.585 -4.677 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.547 0.500 -2.298 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 -9.011 -1.682 2.765 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -8.573 -1.132 1.508 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -7.282 -1.037 1.069 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -7.368 -0.446 -0.175 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -8.685 -0.189 -0.487 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -9.383 -0.612 0.542 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.562 1.355 -1.089 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.375 2.374 -1.522 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 1.938 1.376 -1.535 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 0.483 1.225 0.698 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 1.574 0.401 1.393 0.00 0.00 +0.014 C ATOM 26 C LIG 1 2.931 1.133 1.439 0.00 0.00 +0.036 C ATOM 27 C LIG 1 4.142 0.188 1.386 0.00 0.00 +0.119 C ATOM 28 C LIG 1 3.878 -1.053 2.237 0.00 0.00 +0.031 C ATOM 29 C LIG 1 2.674 -1.854 1.740 0.00 0.00 +0.003 C ATOM 30 C LIG 1 1.706 -1.036 0.881 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 O LIG 1 5.305 0.836 1.909 0.00 0.00 -0.372 OA BRANCH 31 32 ATOM 32 C LIG 1 5.938 1.728 0.989 0.00 0.00 +0.195 C BRANCH 32 33 ATOM 33 C LIG 1 6.753 0.983 -0.039 0.00 0.00 -0.022 A ATOM 34 C LIG 1 6.527 1.176 -1.409 0.00 0.00 +0.006 A ATOM 35 C LIG 1 7.288 0.488 -2.355 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.282 -0.397 -1.942 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.516 -0.598 -0.583 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.756 0.089 0.364 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9