REMARK Name = BDB043542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.236 1.098 -0.018 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.253 0.073 -0.990 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.701 -0.439 -0.751 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.594 0.713 -0.307 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.079 1.342 0.990 0.00 0.00 +0.050 C ATOM 6 C LIG 1 2.967 2.573 1.292 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.640 1.838 0.792 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.257 2.817 1.435 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.676 -1.140 -1.079 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.984 -1.911 0.057 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.820 -3.026 -0.046 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.349 -3.383 -1.283 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.389 -4.745 -1.402 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.044 -2.640 -2.421 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.208 -1.526 -2.321 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 2.292 -1.153 -1.964 0.00 0.00 -0.041 A ATOM 17 C LIG 1 2.542 -2.535 -1.899 0.00 0.00 +0.024 A ATOM 18 C LIG 1 3.074 -3.212 -2.998 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 3.370 -4.904 -2.891 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 3.364 -2.529 -4.176 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.120 -1.158 -4.255 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.587 -0.475 -3.159 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.577 1.754 -0.261 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -1.619 2.316 -1.670 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.664 3.413 -2.085 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -2.123 3.718 -1.920 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.760 0.836 0.054 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.285 1.733 0.304 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -4.705 2.255 -0.982 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -4.089 2.632 1.425 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -6.845 1.205 1.093 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -5.519 0.476 0.808 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -5.066 -0.254 2.079 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -5.735 -0.538 -0.326 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 2.040 0.388 2.217 0.00 0.00 +0.071 C BRANCH 35 36 ATOM 36 C LIG 1 3.297 -0.409 2.484 0.00 0.00 +0.043 A ATOM 37 N LIG 1 4.413 0.278 2.820 0.00 0.00 -0.245 NA ATOM 38 CA LIG 1 5.543 -0.454 3.058 0.00 0.00 +0.148 A ATOM 39 C LIG 1 5.614 -1.834 2.982 0.00 0.00 +0.035 A ATOM 40 C LIG 1 4.453 -2.518 2.650 0.00 0.00 +0.004 A ATOM 41 C LIG 1 3.281 -1.803 2.404 0.00 0.00 +0.023 A BRANCH 38 42 ATOM 42 C LIG 1 6.749 0.344 3.423 0.00 0.00 +0.355 C ATOM 43 O LIG 1 7.848 -0.121 3.662 0.00 0.00 -0.243 OA BRANCH 42 44 ATOM 44 OXT LIG 1 6.445 1.665 3.454 0.00 0.00 -0.476 OA ATOM 45 HXT LIG 1 5.490 1.772 3.231 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 38 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11