REMARK Name = BDB043545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.765 2.049 0.665 0.00 0.00 +0.050 C ATOM 2 C LIG 1 0.983 0.891 1.297 0.00 0.00 +0.223 C ATOM 3 O LIG 1 1.591 0.021 1.927 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.408 0.844 1.137 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -1.207 1.967 0.568 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -0.420 3.255 0.172 0.00 0.00 +0.045 C ATOM 7 C LIG 1 0.947 3.339 0.853 0.00 0.00 +0.026 C ATOM 8 C LIG 1 3.083 2.243 1.456 0.00 0.00 +0.021 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.080 1.551 -0.619 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.566 0.807 -1.695 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.380 0.461 -2.777 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.713 0.860 -2.799 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.712 0.431 -4.130 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.241 1.603 -1.746 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.428 1.949 -0.663 0.00 0.00 +0.007 A ENDBRANCH 5 9 BRANCH 6 16 ATOM 16 C LIG 1 -1.240 4.527 0.396 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.528 5.014 1.681 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.295 6.169 1.846 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.635 6.747 3.431 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.792 6.853 0.740 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.521 6.378 -0.541 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.751 5.226 -0.712 0.00 0.00 +0.004 A ENDBRANCH 6 16 BRANCH 1 23 ATOM 23 C LIG 1 2.103 1.783 -0.824 0.00 0.00 +0.071 C BRANCH 23 27 ATOM 24 C LIG 1 3.685 -2.098 -1.738 0.00 0.00 -0.013 A ATOM 25 C LIG 1 2.324 -1.780 -1.708 0.00 0.00 +0.115 A ATOM 26 N LIG 1 1.815 -0.560 -1.414 0.00 0.00 -0.260 NA ATOM 27 C LIG 1 2.692 0.430 -1.137 0.00 0.00 +0.042 A ATOM 28 C LIG 1 4.065 0.228 -1.161 0.00 0.00 +0.023 A ATOM 29 C LIG 1 4.560 -1.044 -1.457 0.00 0.00 +0.008 A BRANCH 24 31 ATOM 30 C LIG 1 3.690 -4.404 -0.826 0.00 0.00 +0.027 C ATOM 31 C LIG 1 4.142 -3.539 -2.023 0.00 0.00 +0.088 C ATOM 32 C LIG 1 5.672 -3.668 -2.174 0.00 0.00 +0.027 C BRANCH 31 33 ATOM 33 C LIG 1 3.520 -4.074 -3.335 0.00 0.00 +0.315 C ATOM 34 O LIG 1 2.938 -3.386 -4.164 0.00 0.00 -0.250 OA BRANCH 33 35 ATOM 35 O LIG 1 3.677 -5.404 -3.543 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 4.183 -5.891 -2.868 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 24 31 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 4 37 ATOM 37 C LIG 1 -1.090 -0.236 1.928 0.00 0.00 +0.101 C BRANCH 37 38 ATOM 38 C LIG 1 -1.309 0.154 3.388 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -0.988 1.500 3.999 0.00 0.00 +0.006 C ATOM 40 C LIG 1 -2.420 1.075 3.839 0.00 0.00 +0.006 C ENDBRANCH 37 38 BRANCH 37 41 ATOM 41 C LIG 1 -2.341 -0.833 1.282 0.00 0.00 +0.189 C BRANCH 41 42 ATOM 42 S LIG 1 -2.747 -2.494 1.818 0.00 0.00 -0.024 S ATOM 43 O LIG 1 -2.194 -2.720 3.140 0.00 0.00 -0.174 OA ATOM 44 O LIG 1 -4.180 -2.644 1.625 0.00 0.00 -0.174 OA BRANCH 42 45 ATOM 45 C LIG 1 -1.924 -3.656 0.654 0.00 0.00 +0.080 C ATOM 46 C LIG 1 -2.115 -5.083 1.201 0.00 0.00 +0.035 C ATOM 47 C LIG 1 -2.570 -3.570 -0.737 0.00 0.00 +0.035 C ATOM 48 C LIG 1 -0.424 -3.361 0.552 0.00 0.00 +0.035 C ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 37 41 ENDBRANCH 4 37 TORSDOF 12