REMARK Name = BDB062048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.694 -0.338 -0.926 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.080 0.799 -1.182 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.458 0.680 -1.379 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -2.054 -0.598 -1.348 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -1.265 -1.733 -1.114 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.108 -1.602 -0.913 0.00 0.00 +0.027 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.487 -0.720 -1.473 0.00 0.00 -0.189 N BRANCH 7 8 ATOM 8 S LIG 1 -4.389 -0.472 -0.041 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -5.801 -0.480 -0.368 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -3.826 0.619 0.727 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.081 -1.964 0.892 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -3.024 -2.004 1.804 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -2.798 -3.170 2.537 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -3.630 -4.284 2.385 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -4.703 -4.224 1.492 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -4.936 -3.061 0.749 0.00 0.00 +0.032 A BRANCH 14 17 ATOM 17 O LIG 1 -3.292 -5.358 3.161 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 -4.147 -6.492 3.101 0.00 0.00 +0.277 C ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 -3.993 -1.718 -2.440 0.00 0.00 +0.251 C BRANCH 19 20 ATOM 20 C LIG 1 -5.394 -1.472 -2.938 0.00 0.00 +0.324 C ATOM 21 O LIG 1 -6.278 -2.314 -3.002 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.604 -0.215 -3.378 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 -6.568 -0.169 -3.544 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 4 7 BRANCH 3 24 ATOM 24 O LIG 1 -2.299 1.730 -1.648 0.00 0.00 -0.490 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.863 3.060 -1.360 0.00 0.00 +0.234 C BRANCH 25 26 ATOM 26 C LIG 1 -1.892 3.364 0.140 0.00 0.00 +0.076 C BRANCH 26 27 ATOM 27 C LIG 1 -1.332 4.732 0.438 0.00 0.00 -0.044 A ATOM 28 C LIG 1 -2.157 5.864 0.393 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -1.630 7.131 0.644 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -0.276 7.279 0.940 0.00 0.00 +0.000 A ATOM 31 C LIG 1 0.553 6.159 0.985 0.00 0.00 +0.000 A ATOM 32 C LIG 1 0.029 4.891 0.733 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 BRANCH 1 33 ATOM 33 N LIG 1 2.116 -0.264 -0.743 0.00 0.00 -0.192 N BRANCH 33 34 ATOM 34 S LIG 1 2.608 0.630 0.628 0.00 0.00 +0.075 S ATOM 35 O LIG 1 1.850 0.189 1.779 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 2.640 2.029 0.248 0.00 0.00 -0.150 OA BRANCH 34 40 ATOM 37 C LIG 1 6.910 -0.783 1.237 0.00 0.00 +0.120 A ATOM 38 C LIG 1 5.836 -1.650 1.465 0.00 0.00 +0.047 A ATOM 39 C LIG 1 4.521 -1.218 1.291 0.00 0.00 +0.032 A ATOM 40 C LIG 1 4.283 0.091 0.869 0.00 0.00 +0.109 A ATOM 41 C LIG 1 5.345 0.972 0.648 0.00 0.00 +0.032 A ATOM 42 C LIG 1 6.660 0.530 0.830 0.00 0.00 +0.047 A BRANCH 37 44 ATOM 43 C LIG 1 9.267 -0.475 1.321 0.00 0.00 +0.277 C ATOM 44 O LIG 1 8.143 -1.338 1.442 0.00 0.00 -0.495 OA ENDBRANCH 37 44 ENDBRANCH 34 40 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 2.902 -0.038 -1.988 0.00 0.00 +0.251 C BRANCH 45 46 ATOM 46 C LIG 1 3.902 -1.159 -2.169 0.00 0.00 +0.324 C ATOM 47 O LIG 1 3.789 -2.318 -1.802 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 O LIG 1 5.003 -0.768 -2.845 0.00 0.00 -0.479 OA ATOM 49 H LIG 1 5.564 -1.573 -2.870 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 1 33 TORSDOF 18