REMARK Name = BDB044989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.456 -0.343 1.091 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -2.098 0.112 -0.178 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.741 1.527 0.026 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.566 1.661 1.322 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.592 0.414 2.227 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -4.633 -0.596 1.701 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -2.185 -0.208 2.292 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.740 -0.612 3.367 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.259 0.077 -1.460 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.444 -0.972 -2.378 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.734 -1.015 -3.582 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.160 0.003 -3.895 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.052 -0.056 -5.364 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.341 1.069 -3.021 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.366 1.107 -1.815 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.552 2.064 -1.152 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.482 1.274 -1.845 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.203 1.807 -2.916 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.329 0.815 -3.759 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.021 3.130 -3.307 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.111 3.930 -2.619 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.385 3.402 -1.549 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -0.189 -1.184 1.190 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 C LIG 1 -0.419 -2.759 1.022 0.00 0.00 -0.017 C ATOM 25 C LIG 1 0.184 -3.490 2.250 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -1.909 -3.169 0.992 0.00 0.00 +0.012 C ATOM 27 C LIG 1 0.232 -3.360 -0.237 0.00 0.00 +0.012 C ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 C LIG 1 1.011 -0.556 0.462 0.00 0.00 +0.211 C BRANCH 28 29 ATOM 29 S LIG 1 2.590 -0.776 1.277 0.00 0.00 +0.047 S ATOM 30 O LIG 1 3.050 -2.136 1.097 0.00 0.00 -0.155 OA ATOM 31 O LIG 1 2.484 -0.190 2.596 0.00 0.00 -0.155 OA BRANCH 29 39 ATOM 32 C LIG 1 4.855 1.705 -2.379 0.00 0.00 +0.017 C ATOM 33 C LIG 1 5.084 0.393 -1.616 0.00 0.00 +0.009 C ATOM 34 C LIG 1 5.777 0.663 -0.304 0.00 0.00 -0.018 A ATOM 35 C LIG 1 4.889 0.550 0.770 0.00 0.00 +0.055 A ATOM 36 C LIG 1 5.293 0.871 2.055 0.00 0.00 +0.025 A ATOM 37 C LIG 1 6.626 1.234 2.270 0.00 0.00 +0.002 A ATOM 38 C LIG 1 7.527 1.306 1.201 0.00 0.00 +0.000 A ATOM 39 N LIG 1 3.571 0.227 0.300 0.00 0.00 -0.206 N ATOM 40 C LIG 1 7.103 1.030 -0.099 0.00 0.00 +0.006 A ATOM 41 C LIG 1 3.736 -0.203 -1.133 0.00 0.00 +0.142 C ATOM 42 C LIG 1 5.841 -0.607 -2.494 0.00 0.00 +0.017 C ENDBRANCH 29 39 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 43 ATOM 43 C LIG 1 -4.012 0.902 3.649 0.00 0.00 +0.136 C BRANCH 43 44 ATOM 44 C LIG 1 -4.042 -0.098 4.781 0.00 0.00 +0.306 C ATOM 45 O LIG 1 -3.759 0.153 5.943 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 -4.532 -1.305 4.458 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 -4.441 -1.810 5.294 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 5 43 TORSDOF 10