REMARK Name = BDB043419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.113 -0.623 -0.610 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.010 -1.657 -0.500 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.851 -2.536 -0.984 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.272 0.467 -0.061 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.097 -0.896 -1.527 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -3.389 -0.015 -1.049 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.045 0.194 -1.255 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -1.613 1.048 -0.914 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.914 -1.094 -1.324 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -4.175 1.223 -0.551 0.00 0.00 +0.166 C BRANCH 10 12 ATOM 11 C LIG 1 -6.293 0.165 0.229 0.00 0.00 +0.401 C ATOM 12 N LIG 1 -5.608 0.964 -0.636 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -6.076 1.095 -1.522 0.00 0.00 +0.153 HD ATOM 14 O LIG 1 -5.856 -0.296 1.271 0.00 0.00 -0.226 OA BRANCH 11 15 ATOM 15 O LIG 1 -7.534 -0.029 -0.271 0.00 0.00 -0.445 OA BRANCH 15 17 ATOM 16 C LIG 1 -8.825 -0.242 1.818 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -8.499 -0.842 0.445 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.033 -2.298 0.547 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.768 -0.792 -0.421 0.00 0.00 +0.055 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 20 ATOM 20 C LIG 1 -3.667 1.716 0.819 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -4.243 3.056 1.216 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -5.335 3.128 2.091 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.869 4.365 2.455 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.315 5.540 1.950 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.230 5.480 1.077 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.696 4.244 0.711 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 27 ATOM 27 C LIG 1 -0.631 -0.916 -2.991 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -1.595 -1.470 -3.994 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -2.887 -1.866 -3.739 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -3.381 -1.812 -2.852 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -3.435 -2.290 -4.917 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.577 -2.209 -5.907 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -1.434 -1.702 -5.348 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 1 5 BRANCH 2 34 ATOM 34 C LIG 1 2.192 -1.608 0.356 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.925 -2.264 1.735 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 1.744 -3.800 1.812 0.00 0.00 -0.009 C ATOM 37 C LIG 1 0.468 -4.279 1.089 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -0.077 -5.579 1.671 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -0.472 -5.421 3.142 0.00 0.00 +0.000 C ATOM 40 C LIG 1 0.371 -4.385 3.885 0.00 0.00 +0.000 C ATOM 41 C LIG 1 1.770 -4.269 3.288 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 3.427 -2.186 -0.385 0.00 0.00 +0.145 C BRANCH 42 43 ATOM 43 O LIG 1 3.066 -3.448 -0.983 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 3.905 -3.892 -1.213 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 3.935 -1.264 -1.510 0.00 0.00 +0.110 C BRANCH 45 46 ATOM 46 S LIG 1 4.736 0.258 -0.911 0.00 0.00 -0.082 S BRANCH 46 47 ATOM 47 C LIG 1 6.276 -0.341 -0.419 0.00 0.00 +0.209 A ATOM 48 N LIG 1 7.246 0.419 0.171 0.00 0.00 -0.219 N ATOM 49 N LIG 1 8.339 -0.339 0.381 0.00 0.00 -0.043 NA ATOM 50 N LIG 1 8.014 -1.545 -0.068 0.00 0.00 -0.022 NA ATOM 51 N LIG 1 6.728 -1.567 -0.553 0.00 0.00 -0.102 NA BRANCH 48 52 ATOM 52 C LIG 1 7.235 1.808 0.567 0.00 0.00 +0.163 C BRANCH 52 53 ATOM 53 C LIG 1 7.641 2.737 -0.584 0.00 0.00 +0.108 C BRANCH 53 54 ATOM 54 N LIG 1 7.524 4.164 -0.233 0.00 0.00 -0.296 NA ATOM 55 C LIG 1 7.698 5.040 -1.413 0.00 0.00 +0.112 C ATOM 56 C LIG 1 9.100 5.658 -1.522 0.00 0.00 +0.175 C ATOM 57 O LIG 1 9.454 6.459 -0.385 0.00 0.00 -0.377 OA ATOM 58 C LIG 1 8.782 6.061 0.817 0.00 0.00 +0.175 C ATOM 59 C LIG 1 8.465 4.558 0.843 0.00 0.00 +0.112 C ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 48 52 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 2 34 TORSDOF 21