REMARK Name = BDB059021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.230 0.157 1.425 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -0.987 0.814 1.699 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.969 2.008 2.414 0.00 0.00 +0.029 A ATOM 4 C LIG 1 0.246 2.558 2.835 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.469 1.945 2.529 0.00 0.00 +0.036 A ATOM 6 C LIG 1 1.441 0.724 1.845 0.00 0.00 +0.070 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.163 0.212 1.199 0.00 0.00 -0.278 N ATOM 8 H LIG 1 -1.984 -0.637 0.676 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -3.479 0.602 1.376 0.00 0.00 +0.255 C ATOM 10 O LIG 1 -3.827 1.509 2.125 0.00 0.00 -0.269 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.431 -0.183 0.591 0.00 0.00 +0.075 A ATOM 12 S LIG 1 -6.079 -0.221 1.073 0.00 0.00 -0.084 S ATOM 13 C LIG 1 -6.524 -1.245 -0.223 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -5.441 -1.534 -1.025 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -4.237 -0.930 -0.557 0.00 0.00 +0.021 A BRANCH 13 16 ATOM 16 C LIG 1 -7.919 -1.671 -0.375 0.00 0.00 +0.030 A ATOM 17 C LIG 1 -8.678 -1.322 -1.502 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -9.992 -1.777 -1.652 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -10.575 -2.558 -0.657 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -9.843 -2.895 0.480 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -8.523 -2.459 0.618 0.00 0.00 +0.012 A BRANCH 17 22 ATOM 22 O LIG 1 -8.125 -0.566 -2.509 0.00 0.00 -0.494 OA ATOM 23 C LIG 1 -8.541 0.798 -2.374 0.00 0.00 +0.277 C ENDBRANCH 17 22 ENDBRANCH 13 16 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 1 25 ATOM 24 C LIG 1 1.302 -1.790 0.556 0.00 0.00 +0.277 C ATOM 25 O LIG 1 0.110 -1.032 0.737 0.00 0.00 -0.493 OA ENDBRANCH 1 25 BRANCH 5 26 ATOM 26 N LIG 1 2.661 2.543 2.986 0.00 0.00 -0.297 N ATOM 27 H LIG 1 2.508 3.458 3.397 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 3.969 2.481 2.437 0.00 0.00 +0.164 A ATOM 29 C LIG 1 4.990 3.102 3.135 0.00 0.00 +0.181 A ATOM 30 F LIG 1 4.766 3.779 4.271 0.00 0.00 -0.200 F ATOM 31 C LIG 1 6.244 3.011 2.602 0.00 0.00 +0.156 A ATOM 32 N LIG 1 6.510 2.353 1.457 0.00 0.00 -0.220 NA ATOM 33 C LIG 1 5.481 1.763 0.820 0.00 0.00 +0.220 A ATOM 34 N LIG 1 4.221 1.810 1.292 0.00 0.00 -0.196 NA BRANCH 33 35 ATOM 35 N LIG 1 5.727 1.121 -0.395 0.00 0.00 -0.297 N ATOM 36 C LIG 1 4.661 0.201 -0.818 0.00 0.00 +0.126 C ATOM 37 C LIG 1 4.960 -0.374 -2.228 0.00 0.00 +0.068 C ATOM 38 C LIG 1 3.892 -1.390 -2.629 0.00 0.00 +0.025 C ATOM 39 N LIG 1 6.288 -1.024 -2.300 0.00 0.00 -0.308 NA ATOM 40 H LIG 1 6.460 -1.340 -3.257 0.00 0.00 +0.123 HD ATOM 41 C LIG 1 7.327 -0.041 -1.917 0.00 0.00 +0.068 C ATOM 42 C LIG 1 8.691 -0.728 -1.968 0.00 0.00 +0.025 C ATOM 43 C LIG 1 7.091 0.576 -0.512 0.00 0.00 +0.126 C ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 8