REMARK Name = BDB062399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.273 -1.597 -2.549 0.00 0.00 -0.311 N ATOM 2 H LIG 1 -0.632 -2.454 -2.151 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.013 -0.438 -2.433 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -0.572 0.674 -2.697 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.398 -0.593 -1.910 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -3.150 -1.750 -2.139 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -4.449 -1.853 -1.627 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -5.027 -0.805 -0.890 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -4.263 0.356 -0.686 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -2.964 0.465 -1.193 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 -6.398 -0.917 -0.362 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -7.355 0.081 -0.620 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -8.657 -0.027 -0.127 0.00 0.00 +0.055 A ATOM 14 C LIG 1 -9.039 -1.153 0.638 0.00 0.00 +0.051 A ATOM 15 C LIG 1 -8.088 -2.143 0.902 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -6.785 -2.026 0.408 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 N LIG 1 -10.378 -1.235 1.093 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -11.139 -2.288 0.376 0.00 0.00 +0.120 C ATOM 19 C LIG 1 -12.518 -2.497 1.039 0.00 0.00 +0.103 C ATOM 20 N LIG 1 -12.466 -2.895 2.464 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 -12.819 -4.299 2.652 0.00 0.00 +0.105 C ATOM 22 C LIG 1 -11.147 -2.603 3.066 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -10.520 -1.279 2.571 0.00 0.00 +0.120 C ENDBRANCH 14 17 BRANCH 13 24 ATOM 24 N LIG 1 -9.667 0.938 -0.333 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -10.541 0.662 0.114 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 -9.569 2.143 -0.979 0.00 0.00 +0.250 C ATOM 27 O LIG 1 -8.579 2.632 -1.507 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -10.845 2.917 -0.946 0.00 0.00 +0.065 A ATOM 29 C LIG 1 -12.067 2.517 -1.636 0.00 0.00 +0.073 A ATOM 30 C LIG 1 -13.157 3.307 -1.553 0.00 0.00 +0.083 A ATOM 31 C LIG 1 -13.123 4.568 -0.773 0.00 0.00 +0.249 A ATOM 32 O LIG 1 -14.113 5.283 -0.682 0.00 0.00 -0.268 OA ATOM 33 N LIG 1 -11.924 4.866 -0.177 0.00 0.00 -0.328 N ATOM 34 H LIG 1 -11.890 5.738 0.339 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 -10.807 4.072 -0.262 0.00 0.00 +0.099 A BRANCH 29 36 ATOM 36 C LIG 1 -12.066 1.259 -2.446 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -13.190 1.132 -3.199 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -12.021 0.160 -1.651 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -11.019 1.185 -3.302 0.00 0.00 -0.166 F ENDBRANCH 29 36 ENDBRANCH 26 28 ENDBRANCH 13 24 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 40 ATOM 40 C LIG 1 1.105 -1.584 -2.995 0.00 0.00 +0.105 C BRANCH 40 41 ATOM 41 C LIG 1 2.097 -1.548 -1.837 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 2.083 -0.226 -1.069 0.00 0.00 +0.097 C BRANCH 42 45 ATOM 43 N LIG 1 4.425 -0.103 -0.461 0.00 0.00 -0.304 N ATOM 44 H LIG 1 4.567 0.223 -1.412 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 3.141 -0.230 0.010 0.00 0.00 +0.214 C ATOM 46 O LIG 1 2.871 -0.385 1.198 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 5.578 -0.028 0.435 0.00 0.00 +0.164 C BRANCH 47 50 ATOM 48 C LIG 1 6.618 3.646 1.199 0.00 0.00 +0.164 C ATOM 49 N LIG 1 6.155 2.252 1.362 0.00 0.00 -0.286 N ATOM 50 C LIG 1 6.141 1.408 0.264 0.00 0.00 +0.237 C ATOM 51 O LIG 1 6.538 1.804 -0.835 0.00 0.00 -0.274 OA ATOM 52 C LIG 1 5.300 2.122 2.543 0.00 0.00 +0.140 C ATOM 53 C LIG 1 4.955 3.562 2.927 0.00 0.00 +0.134 C ATOM 54 C LIG 1 6.179 4.350 2.487 0.00 0.00 +0.065 C BRANCH 48 57 ATOM 55 N LIG 1 8.874 2.814 1.694 0.00 0.00 -0.310 N ATOM 56 H LIG 1 8.378 1.979 1.976 0.00 0.00 +0.149 HD ATOM 57 C LIG 1 8.142 3.784 1.042 0.00 0.00 +0.234 C ATOM 58 O LIG 1 8.657 4.771 0.519 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C LIG 1 10.316 2.758 1.619 0.00 0.00 +0.139 C BRANCH 59 63 ATOM 60 C LIG 1 11.560 -0.657 -0.722 0.00 0.00 -0.010 A ATOM 61 C LIG 1 10.907 0.419 -1.332 0.00 0.00 +0.009 A ATOM 62 C LIG 1 10.512 1.525 -0.574 0.00 0.00 +0.006 A ATOM 63 C LIG 1 10.766 1.572 0.805 0.00 0.00 -0.030 A ATOM 64 C LIG 1 11.424 0.493 1.411 0.00 0.00 +0.006 A ATOM 65 C LIG 1 11.819 -0.613 0.653 0.00 0.00 +0.009 A BRANCH 60 68 ATOM 66 C LIG 1 14.425 -1.190 -2.068 0.00 0.00 +0.067 C ATOM 67 C LIG 1 13.220 -2.059 -2.107 0.00 0.00 +0.053 A ATOM 68 C LIG 1 11.993 -1.801 -1.513 0.00 0.00 +0.042 A ATOM 69 S LIG 1 10.910 -3.095 -1.821 0.00 0.00 -0.075 S ATOM 70 C LIG 1 12.138 -3.888 -2.713 0.00 0.00 +0.156 A ATOM 71 N LIG 1 13.291 -3.262 -2.797 0.00 0.00 -0.252 NA ENDBRANCH 60 68 ENDBRANCH 59 63 ENDBRANCH 55 59 ENDBRANCH 48 57 BRANCH 53 72 ATOM 72 O LIG 1 3.807 4.026 2.220 0.00 0.00 -0.390 OA ATOM 73 H LIG 1 3.856 3.712 1.300 0.00 0.00 +0.210 HD ENDBRANCH 53 72 ENDBRANCH 47 50 BRANCH 47 74 ATOM 74 C LIG 1 6.612 -1.163 0.150 0.00 0.00 -0.011 C ATOM 75 C LIG 1 7.142 -1.163 -1.294 0.00 0.00 +0.013 C ATOM 76 C LIG 1 5.945 -2.533 0.415 0.00 0.00 +0.013 C ATOM 77 C LIG 1 7.803 -1.031 1.117 0.00 0.00 +0.013 C ENDBRANCH 47 74 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 18