REMARK Name = BDB027404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.223 -0.771 0.579 0.00 0.00 +0.090 A ATOM 2 N LIG 1 2.554 -1.762 1.216 0.00 0.00 -0.252 NA ATOM 3 C LIG 1 1.282 -1.506 1.611 0.00 0.00 +0.135 A ATOM 4 C LIG 1 0.590 -0.307 1.410 0.00 0.00 +0.053 A ATOM 5 C LIG 1 1.282 0.703 0.723 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.612 0.459 0.326 0.00 0.00 +0.037 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 7.258 -1.466 -0.603 0.00 0.00 +0.174 A ATOM 8 C LIG 1 6.549 -0.295 -0.868 0.00 0.00 +0.256 A ATOM 9 F LIG 1 7.162 0.700 -1.530 0.00 0.00 -0.180 F ATOM 10 N LIG 1 5.268 -0.065 -0.495 0.00 0.00 -0.215 NA ATOM 11 C LIG 1 4.622 -1.053 0.175 0.00 0.00 +0.092 A ATOM 12 C LIG 1 5.256 -2.263 0.468 0.00 0.00 +0.034 A ATOM 13 C LIG 1 6.582 -2.471 0.078 0.00 0.00 +0.052 A BRANCH 7 15 ATOM 14 C LIG 1 9.352 -2.586 -0.549 0.00 0.00 +0.277 C ATOM 15 O LIG 1 8.545 -1.530 -1.054 0.00 0.00 -0.491 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -0.711 -0.101 1.868 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -1.767 -0.447 0.886 0.00 0.00 +0.133 C ATOM 18 C LIG 1 -3.190 -0.180 1.480 0.00 0.00 +0.075 C ATOM 19 C LIG 1 -3.403 -1.177 2.642 0.00 0.00 +0.031 C ATOM 20 C LIG 1 -2.099 -1.513 3.391 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.010 -0.443 3.275 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 -4.284 -0.320 0.407 0.00 0.00 +0.064 A ATOM 23 N LIG 1 -5.224 0.668 0.370 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 -6.166 0.596 -0.593 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 -7.291 1.890 -0.580 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 -6.253 -0.416 -1.528 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -5.309 -1.433 -1.468 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -4.314 -1.390 -0.491 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 -3.251 1.190 2.084 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 -2.749 1.818 1.447 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -4.229 1.489 2.001 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 4 16 BRANCH 5 32 ATOM 32 C LIG 1 0.668 2.056 0.423 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 0.053 2.121 -0.895 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -1.229 2.524 -1.172 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.352 2.401 -2.547 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -2.605 2.707 -3.102 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -3.594 3.121 -2.281 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -3.332 3.206 -0.960 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -0.162 1.998 -3.114 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -2.181 2.922 -0.310 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 0.663 1.859 -2.096 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -2.870 2.627 -4.466 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -3.638 3.233 -4.725 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -2.026 2.680 -5.027 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8