REMARK Name = BDB042012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.559 -0.891 -1.380 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -0.827 -0.104 -0.091 0.00 0.00 +0.068 C ATOM 3 N LIG 1 -0.523 1.326 -0.336 0.00 0.00 -0.290 NA ATOM 4 C LIG 1 -1.751 2.153 -0.426 0.00 0.00 +0.068 C ATOM 5 C LIG 1 -1.478 3.411 -1.265 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -2.961 1.402 -1.063 0.00 0.00 +0.104 C ATOM 7 N LIG 1 -3.340 0.116 -0.429 0.00 0.00 -0.289 NA ATOM 8 C LIG 1 -2.258 -0.354 0.456 0.00 0.00 +0.104 C ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 0.431 1.869 0.645 0.00 0.00 +0.123 C BRANCH 9 10 ATOM 10 C LIG 1 1.860 1.477 0.335 0.00 0.00 +0.002 A ATOM 11 C LIG 1 2.564 2.156 -0.685 0.00 0.00 +0.129 A ATOM 12 F LIG 1 1.970 3.163 -1.344 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.873 1.829 -1.023 0.00 0.00 +0.052 A ATOM 14 C LIG 1 4.457 0.800 -0.316 0.00 0.00 +0.044 A ATOM 15 C LIG 1 5.808 0.244 -0.441 0.00 0.00 +0.248 C ATOM 16 N LIG 1 5.889 -0.819 0.441 0.00 0.00 -0.282 N ATOM 17 C LIG 1 4.704 -0.923 1.281 0.00 0.00 +0.144 C ATOM 18 O LIG 1 6.671 0.690 -1.169 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 3.798 0.110 0.700 0.00 0.00 -0.018 A ATOM 20 C LIG 1 2.497 0.439 1.042 0.00 0.00 +0.013 A BRANCH 16 21 ATOM 21 C LIG 1 7.105 -1.560 0.761 0.00 0.00 +0.163 C ATOM 22 C LIG 1 8.087 -0.662 1.513 0.00 0.00 +0.240 C ATOM 23 O LIG 1 7.806 -0.144 2.595 0.00 0.00 -0.273 OA ATOM 24 N LIG 1 9.294 -0.413 0.913 0.00 0.00 -0.255 N ATOM 25 H LIG 1 9.925 0.189 1.424 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 9.707 -0.755 -0.347 0.00 0.00 +0.219 C ATOM 27 O LIG 1 10.814 -0.410 -0.754 0.00 0.00 -0.275 OA ATOM 28 C LIG 1 8.745 -1.534 -1.207 0.00 0.00 +0.098 C ATOM 29 C LIG 1 7.738 -2.329 -0.396 0.00 0.00 +0.041 C ENDBRANCH 16 21 ENDBRANCH 9 10 ENDBRANCH 3 9 BRANCH 7 30 ATOM 30 C LIG 1 -4.655 0.191 0.270 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -5.009 -1.086 1.046 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -5.052 -2.341 0.416 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.384 -3.491 1.135 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.680 -3.402 2.494 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.646 -2.165 3.134 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.314 -1.014 2.417 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.824 0.562 -0.657 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -6.866 1.372 -0.173 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -7.946 1.710 -0.991 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.004 1.239 -2.301 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.986 0.427 -2.794 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.906 0.087 -1.977 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 7 30 TORSDOF 6