REMARK Name = BDB021813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.815 -0.571 0.788 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -1.297 -1.888 0.907 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.619 -2.047 0.546 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -2.962 -1.382 -0.125 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.574 -2.809 1.278 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.661 -0.403 0.901 0.00 0.00 +0.080 C ATOM 7 C LIG 1 1.183 1.010 1.244 0.00 0.00 +0.038 C ATOM 8 C LIG 1 2.642 1.229 0.814 0.00 0.00 +0.086 C ATOM 9 N LIG 1 3.395 -0.019 0.863 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 2.895 -1.014 -0.096 0.00 0.00 +0.086 C ATOM 11 C LIG 1 1.385 -0.909 -0.354 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 4.861 0.165 0.882 0.00 0.00 +0.054 C ATOM 13 C LIG 1 5.555 -1.158 1.241 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 5.444 0.795 -0.406 0.00 0.00 +0.018 C BRANCH 14 15 ATOM 15 C LIG 1 6.933 1.141 -0.290 0.00 0.00 -0.002 C ATOM 16 C LIG 1 7.429 1.877 -1.526 0.00 0.00 +0.004 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 6 BRANCH 3 17 ATOM 17 C LIG 1 -3.419 -3.193 0.736 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -4.639 -3.247 0.049 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -5.510 -4.342 0.199 0.00 0.00 +0.057 A ATOM 20 C LIG 1 -5.137 -5.395 1.044 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -3.930 -5.341 1.739 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.079 -4.244 1.589 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 -6.806 -4.394 -0.570 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -6.651 -4.933 -1.810 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -7.353 -3.160 -0.766 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -7.770 -5.133 0.045 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 -1.676 0.600 0.569 0.00 0.00 +0.111 C BRANCH 27 28 ATOM 28 C LIG 1 -1.673 1.063 -0.887 0.00 0.00 +0.036 C BRANCH 28 29 ATOM 29 C LIG 1 -2.579 2.270 -1.121 0.00 0.00 +0.107 C BRANCH 29 30 ATOM 30 N LIG 1 -2.017 3.450 -0.459 0.00 0.00 -0.190 NA ATOM 31 H LIG 1 -2.180 3.564 0.541 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 S LIG 1 -2.050 4.931 -1.268 0.00 0.00 +0.051 S ATOM 33 O LIG 1 -1.501 5.881 -0.326 0.00 0.00 -0.154 OA ATOM 34 O LIG 1 -1.435 4.716 -2.559 0.00 0.00 -0.154 OA BRANCH 32 36 ATOM 35 C LIG 1 -4.544 5.486 -0.466 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -3.731 5.285 -1.512 0.00 0.00 +0.145 C ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12