REMARK Name = BDB045320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.354 0.737 -0.282 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.241 -0.698 -0.664 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.062 -1.097 -1.425 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.550 0.026 -2.348 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.636 1.384 -1.623 0.00 0.00 +0.053 C ATOM 6 C LIG 1 2.098 2.427 -2.660 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.226 1.701 -1.124 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.352 2.742 -1.434 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.412 -1.633 0.538 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.404 -1.519 1.676 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.245 -2.390 2.756 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.727 -3.385 2.706 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.916 -4.459 4.037 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.544 -3.516 1.586 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.387 -2.644 0.506 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 0.911 -2.406 -2.198 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.666 -3.528 -1.815 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.530 -4.739 -2.496 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.462 -6.100 -2.007 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.645 -4.854 -3.564 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.111 -3.750 -3.954 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.020 -2.535 -3.276 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.615 1.138 0.410 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -1.295 2.251 1.399 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -2.075 2.387 2.684 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.638 1.948 2.724 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.737 1.560 -0.554 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.208 0.588 -0.286 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -3.919 -0.749 -0.777 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -4.628 0.777 1.091 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -5.826 2.745 -0.923 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -5.497 1.314 -1.368 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -5.031 1.314 -2.829 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -6.762 0.447 -1.242 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.627 1.330 -0.432 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 2.730 2.577 0.432 0.00 0.00 +0.219 C ATOM 37 N LIG 1 3.518 2.573 1.547 0.00 0.00 -0.270 N ATOM 38 H LIG 1 3.504 3.467 2.019 0.00 0.00 +0.156 HD ATOM 39 O LIG 1 2.131 3.621 0.177 0.00 0.00 -0.275 OA BRANCH 37 40 ATOM 40 C LIG 1 4.303 1.560 2.102 0.00 0.00 +0.125 A ATOM 41 N LIG 1 4.366 0.338 1.536 0.00 0.00 -0.239 NA ATOM 42 C LIG 1 5.160 -0.594 2.122 0.00 0.00 +0.127 A ATOM 43 C LIG 1 5.874 -0.371 3.286 0.00 0.00 +0.077 A ATOM 44 C LIG 1 5.811 0.896 3.857 0.00 0.00 +0.020 A ATOM 45 C LIG 1 5.013 1.872 3.260 0.00 0.00 +0.044 A BRANCH 43 46 ATOM 46 C LIG 1 6.728 -1.408 3.884 0.00 0.00 +0.338 C ATOM 47 O LIG 1 7.833 -1.165 4.334 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 O LIG 1 6.156 -2.629 3.916 0.00 0.00 -0.477 OA ATOM 49 H LIG 1 5.202 -2.669 3.718 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12