REMARK Name = BDB033238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.247 -1.529 -2.163 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.950 -1.858 -2.541 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.719 -2.560 -3.675 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.778 -2.874 -4.437 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -5.054 -2.568 -4.178 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -5.257 -1.887 -3.035 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.829 -1.517 -1.757 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -0.477 -1.572 -2.242 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.096 -0.646 -1.060 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.371 -1.423 0.187 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.331 -0.567 1.014 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.543 -0.183 0.268 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 2.285 0.091 -1.156 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.840 0.513 -1.421 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.599 -0.267 -1.083 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.634 -1.167 0.455 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 5.022 -0.709 -0.064 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.542 0.312 0.803 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.793 0.833 0.352 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.875 -0.254 0.275 0.00 0.00 +0.103 C ATOM 21 C LIG 1 7.376 -1.443 -0.550 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.997 -1.893 -0.076 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 9.096 0.268 -0.361 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 9.006 0.977 -1.083 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 10.496 0.371 0.526 0.00 0.00 +0.097 S ATOM 26 O LIG 1 11.494 0.965 -0.331 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 10.701 -0.895 1.184 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 10.032 1.523 1.673 0.00 0.00 -0.173 NA ATOM 29 C LIG 1 10.837 1.472 2.915 0.00 0.00 +0.132 C ATOM 30 C LIG 1 9.900 2.907 1.174 0.00 0.00 +0.132 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 -4.570 -0.829 -1.036 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 -4.917 -0.721 1.303 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -4.655 -1.505 0.165 0.00 0.00 +0.141 A ATOM 34 C LIG 1 -4.506 -2.890 0.319 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -4.575 -3.463 1.592 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -4.777 -2.658 2.708 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -4.821 -3.216 3.924 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -4.936 -1.286 2.581 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.223 1.393 0.955 0.00 0.00 -0.291 N ATOM 40 C LIG 1 -5.000 0.741 1.189 0.00 0.00 +0.251 C ATOM 41 O LIG 1 -3.928 1.336 1.312 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -6.144 2.893 0.768 0.00 0.00 +0.088 C ATOM 43 C LIG 1 -7.074 3.766 1.631 0.00 0.00 +0.098 C ATOM 44 C LIG 1 -7.273 4.668 0.389 0.00 0.00 +0.252 C ATOM 45 F LIG 1 -8.537 5.100 0.179 0.00 0.00 -0.206 F ATOM 46 F LIG 1 -6.473 5.757 0.330 0.00 0.00 -0.206 F ATOM 47 C LIG 1 -6.829 3.472 -0.485 0.00 0.00 +0.098 C ENDBRANCH 39 42 BRANCH 39 49 ATOM 48 C LIG 1 -7.778 -0.234 -0.216 0.00 0.00 +0.028 C ATOM 49 C LIG 1 -7.573 0.759 0.926 0.00 0.00 +0.070 C ATOM 50 C LIG 1 -7.998 0.180 2.273 0.00 0.00 +0.028 C ENDBRANCH 39 49 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 11