REMARK Name = BDB020270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.640 0.272 0.545 0.00 0.00 +0.179 C ATOM 2 N LIG 1 0.073 -1.079 0.326 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.257 -1.443 0.498 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -1.583 -2.638 0.487 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.032 -2.168 0.094 0.00 0.00 +0.127 C ATOM 6 C LIG 1 2.399 -1.717 -0.430 0.00 0.00 +0.130 C ATOM 7 N LIG 1 2.976 -0.621 0.351 0.00 0.00 -0.263 N ATOM 8 C LIG 1 4.312 -0.264 0.266 0.00 0.00 +0.408 C ATOM 9 O LIG 1 4.787 0.683 0.885 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.061 0.203 1.138 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 0.596 0.592 -1.878 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 0.674 1.098 -0.760 0.00 0.00 +0.235 C ATOM 13 N LIG 1 0.793 2.459 -0.576 0.00 0.00 -0.309 N ATOM 14 H LIG 1 1.083 2.828 0.321 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 0.934 3.338 -1.716 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.687 4.736 -1.255 0.00 0.00 +0.007 A ATOM 17 S LIG 1 1.973 5.683 -0.632 0.00 0.00 -0.100 S ATOM 18 C LIG 1 0.942 7.017 -0.355 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -0.357 6.752 -0.725 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -0.505 5.434 -1.244 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 C LIG 1 -2.344 -0.353 0.730 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -3.542 -0.957 1.369 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -3.681 -1.858 0.896 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.372 -1.222 2.809 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -4.387 -2.293 3.253 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -5.834 -1.801 3.203 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -6.018 -0.517 4.006 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -5.024 0.564 3.591 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -3.584 0.053 3.646 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -2.767 0.395 -0.549 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 C LIG 1 -3.602 -0.370 -1.603 0.00 0.00 -0.009 C ATOM 32 C LIG 1 -2.818 -1.511 -2.280 0.00 0.00 +0.003 C ATOM 33 C LIG 1 -3.272 -1.819 -3.710 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.753 -1.532 -3.907 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.079 -0.061 -3.654 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -4.128 0.614 -2.662 0.00 0.00 +0.003 C ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 21 BRANCH 8 37 ATOM 37 O LIG 1 5.024 -1.092 -0.594 0.00 0.00 -0.411 OA BRANCH 37 38 ATOM 38 C LIG 1 6.377 -0.746 -0.719 0.00 0.00 +0.142 A ATOM 39 C LIG 1 7.353 -1.421 0.047 0.00 0.00 +0.043 A ATOM 40 C LIG 1 8.710 -1.081 -0.133 0.00 0.00 +0.074 A ATOM 41 N LIG 1 9.701 -1.673 0.558 0.00 0.00 -0.255 NA ATOM 42 C LIG 1 9.371 -2.628 1.455 0.00 0.00 +0.111 A ATOM 43 C LIG 1 8.076 -3.037 1.704 0.00 0.00 +0.020 A ATOM 44 C LIG 1 9.033 -0.102 -1.066 0.00 0.00 +0.028 A ATOM 45 C LIG 1 8.058 0.546 -1.833 0.00 0.00 +0.006 A ATOM 46 C LIG 1 7.054 -2.425 0.988 0.00 0.00 +0.015 A ATOM 47 C LIG 1 6.720 0.218 -1.665 0.00 0.00 +0.047 A ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 10