REMARK Name = BDB045281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.581 -3.836 -1.046 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.193 -3.619 -0.951 0.00 0.00 -0.295 N ATOM 3 O LIG 1 2.089 -4.928 -1.295 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 3.435 -0.835 0.314 0.00 0.00 +0.163 A ATOM 5 C LIG 1 4.299 -0.530 -0.750 0.00 0.00 +0.162 A ATOM 6 C LIG 1 4.269 -1.337 -1.891 0.00 0.00 +0.050 A ATOM 7 C LIG 1 3.380 -2.416 -1.968 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.523 -2.703 -0.900 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.588 -1.946 0.267 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 5.099 0.569 -0.584 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 5.998 0.887 -1.637 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 3.424 -0.035 1.432 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 2.209 0.729 1.495 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 2.552 2.215 1.424 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 1.316 3.070 1.176 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 0.494 3.459 3.373 0.00 0.00 +0.193 C ATOM 17 O LIG 1 0.271 2.824 2.119 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.719 -4.736 -1.281 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -0.588 -5.918 -0.317 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -0.597 -5.180 -2.740 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.418 -2.279 -0.850 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -1.398 -2.112 0.327 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -1.715 -0.622 0.566 0.00 0.00 +0.096 C ATOM 24 C LIG 1 -1.673 -0.474 2.087 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -0.625 -1.412 2.478 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -0.673 -1.624 3.475 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -0.882 -2.612 1.682 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 -3.033 -0.285 0.022 0.00 0.00 -0.190 NA ATOM 29 H LIG 1 -3.877 -0.690 0.428 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 -3.256 1.123 -0.861 0.00 0.00 +0.034 S ATOM 31 O LIG 1 -4.651 1.083 -1.249 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 -2.189 1.172 -1.837 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 -3.018 2.401 0.386 0.00 0.00 +0.220 C BRANCH 33 34 ATOM 34 C LIG 1 -3.255 3.756 -0.226 0.00 0.00 -0.025 A ATOM 35 C LIG 1 -4.555 4.265 -0.360 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.768 5.527 -0.915 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.686 6.294 -1.343 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.390 5.798 -1.219 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.174 4.536 -0.664 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14