REMARK Name = BDB056551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.226 -0.334 -0.478 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.661 0.040 0.951 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.179 -0.163 0.853 0.00 0.00 +0.104 C ATOM 4 C LIG 1 -2.911 -0.280 2.156 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -3.855 0.687 2.335 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.549 0.586 3.549 0.00 0.00 +0.051 A ATOM 7 C LIG 1 -4.074 -0.508 4.244 0.00 0.00 +0.080 A ATOM 8 CL LIG 1 -4.606 -1.049 5.785 0.00 0.00 -0.076 Cl ATOM 9 N LIG 1 -3.875 1.518 1.251 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.478 2.318 1.127 0.00 0.00 +0.155 HD ATOM 11 S LIG 1 -2.836 -1.367 3.433 0.00 0.00 -0.079 S ATOM 12 C LIG 1 -2.923 1.113 0.304 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.723 1.690 -0.752 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -2.317 -1.414 -0.042 0.00 0.00 +0.075 C ATOM 15 N LIG 1 -1.123 -1.443 -0.909 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.616 -2.325 -0.761 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.180 1.352 1.556 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.221 2.469 0.808 0.00 0.00 +0.145 A ATOM 19 F LIG 1 0.227 2.410 -0.531 0.00 0.00 -0.204 F ATOM 20 C LIG 1 0.646 3.648 1.428 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 1.144 5.002 0.486 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 0.679 3.738 2.817 0.00 0.00 +0.023 A ATOM 23 C LIG 1 0.296 2.642 3.583 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -0.124 1.463 2.959 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.127 0.188 -0.812 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.745 1.091 -1.092 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.237 -0.815 -0.490 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.516 -1.977 -0.199 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.203 1.323 -1.231 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.536 0.138 -0.845 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.278 -0.994 -0.506 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.673 -0.958 -0.558 0.00 0.00 +0.015 A ATOM 33 C LIG 1 6.335 0.206 -0.962 0.00 0.00 +0.040 A ATOM 34 C LIG 1 5.600 1.353 -1.288 0.00 0.00 +0.060 A BRANCH 33 35 ATOM 35 C LIG 1 7.821 0.192 -1.006 0.00 0.00 +0.242 C ATOM 36 O LIG 1 8.480 -0.572 -0.315 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 8.428 1.044 -1.888 0.00 0.00 -0.325 N ATOM 38 H LIG 1 9.425 0.907 -2.001 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 7.928 1.427 -2.678 0.00 0.00 +0.145 HD ENDBRANCH 33 35 BRANCH 29 41 ATOM 40 C LIG 1 3.998 3.625 -1.847 0.00 0.00 +0.277 C ATOM 41 O LIG 1 3.380 2.385 -1.527 0.00 0.00 -0.493 OA ENDBRANCH 29 41 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 42 ATOM 42 C LIG 1 -3.630 -1.504 -0.849 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -3.996 -2.869 -1.503 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -2.984 -3.302 -2.574 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -5.371 -2.704 -2.186 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.117 -3.978 -0.444 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 14 42 TORSDOF 7