REMARK Name = BDB048527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.591 -0.507 0.086 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -3.965 -1.604 0.895 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.966 -2.453 1.379 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.623 -2.215 1.068 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.239 -1.123 0.272 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -2.247 -0.271 -0.213 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -5.337 -1.783 1.195 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.861 -3.134 0.931 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -7.410 -3.115 1.019 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -7.999 -2.306 2.119 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -8.640 -1.102 1.589 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.960 -1.953 3.109 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.686 -1.269 2.543 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 0.180 -0.881 -0.050 0.00 0.00 -0.018 A ATOM 15 C LIG 1 0.593 -0.632 -1.367 0.00 0.00 +0.010 A ATOM 16 C LIG 1 1.941 -0.405 -1.673 0.00 0.00 +0.024 A ATOM 17 C LIG 1 2.916 -0.421 -0.670 0.00 0.00 +0.033 A ATOM 18 C LIG 1 2.517 -0.664 0.642 0.00 0.00 +0.024 A ATOM 19 C LIG 1 1.167 -0.890 0.947 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 4.248 -0.182 -1.067 0.00 0.00 -0.284 N ATOM 21 H LIG 1 4.376 -0.010 -2.055 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 5.380 -0.160 -0.267 0.00 0.00 +0.240 C ATOM 23 O LIG 1 5.397 -0.360 0.949 0.00 0.00 -0.273 OA BRANCH 22 24 ATOM 24 C LIG 1 6.713 0.147 -1.031 0.00 0.00 +0.108 C ATOM 25 C LIG 1 6.963 -0.944 -2.081 0.00 0.00 +0.041 C ATOM 26 C LIG 1 6.623 1.534 -1.681 0.00 0.00 +0.041 C BRANCH 24 27 ATOM 27 N LIG 1 7.760 0.124 -0.002 0.00 0.00 -0.268 N ATOM 28 H LIG 1 7.468 -0.069 0.952 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 9.086 0.337 -0.192 0.00 0.00 +0.402 C ATOM 30 O LIG 1 9.614 0.581 -1.264 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 9.714 0.232 1.000 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 11.149 0.413 1.103 0.00 0.00 +0.107 C ATOM 33 C LIG 1 11.904 -0.653 0.300 0.00 0.00 +0.055 C ATOM 34 C LIG 1 11.462 0.216 2.594 0.00 0.00 +0.055 C ATOM 35 C LIG 1 11.562 1.833 0.700 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 37 ATOM 36 C LIG 1 -4.625 1.366 -1.230 0.00 0.00 +0.250 C ATOM 37 N LIG 1 -4.659 0.282 -0.389 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -5.557 -0.087 -0.083 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 -3.632 1.904 -1.706 0.00 0.00 -0.270 OA BRANCH 36 44 ATOM 40 C LIG 1 -9.562 1.172 -2.517 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -8.311 1.903 -2.117 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -7.083 1.244 -1.919 0.00 0.00 +0.059 A ATOM 43 CL LIG 1 -6.994 -0.466 -2.208 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -5.951 1.974 -1.518 0.00 0.00 +0.057 A ATOM 45 C LIG 1 -6.029 3.369 -1.362 0.00 0.00 +0.040 A ATOM 46 C LIG 1 -7.220 4.047 -1.610 0.00 0.00 +0.061 A ATOM 47 C LIG 1 -8.356 3.293 -1.938 0.00 0.00 +0.148 A ATOM 48 F LIG 1 -9.521 3.941 -2.110 0.00 0.00 -0.203 F BRANCH 46 49 ATOM 49 N LIG 1 -7.323 5.415 -1.318 0.00 0.00 -0.356 N ATOM 50 H LIG 1 -6.465 5.942 -1.453 0.00 0.00 +0.142 HD ATOM 51 H LIG 1 -8.128 5.855 -1.761 0.00 0.00 +0.142 HD ENDBRANCH 46 49 ENDBRANCH 36 44 ENDBRANCH 1 37 TORSDOF 10