REMARK Name = BDB057212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.374 2.055 -1.638 0.00 0.00 +0.076 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.116 2.494 -0.292 0.00 0.00 -0.018 A ATOM 3 C LIG 1 1.385 2.182 0.304 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.423 2.788 1.561 0.00 0.00 +0.049 A ATOM 5 C LIG 1 2.532 2.664 2.411 0.00 0.00 +0.028 A ATOM 6 C LIG 1 3.628 1.911 1.969 0.00 0.00 +0.025 A ATOM 7 C LIG 1 3.631 1.301 0.717 0.00 0.00 +0.035 A ATOM 8 N LIG 1 0.229 3.455 1.722 0.00 0.00 -0.349 N ATOM 9 C LIG 1 -0.148 4.211 2.895 0.00 0.00 +0.149 C ATOM 10 C LIG 1 2.507 1.432 -0.116 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -0.553 3.303 0.610 0.00 0.00 +0.090 A BRANCH 7 12 ATOM 12 N LIG 1 4.704 0.530 0.223 0.00 0.00 -0.269 N ATOM 13 H LIG 1 4.609 0.181 -0.717 0.00 0.00 +0.156 HD ATOM 14 C LIG 1 5.944 0.341 0.796 0.00 0.00 +0.304 C ATOM 15 N LIG 1 6.688 -0.554 0.046 0.00 0.00 -0.296 N ATOM 16 H LIG 1 6.145 -1.251 -0.440 0.00 0.00 +0.151 HD ATOM 17 O LIG 1 6.376 0.873 1.809 0.00 0.00 -0.253 OA BRANCH 15 18 ATOM 18 C LIG 1 8.010 -0.978 0.493 0.00 0.00 +0.074 C ATOM 19 C LIG 1 7.915 -2.042 1.591 0.00 0.00 +0.022 C ATOM 20 C LIG 1 9.293 -2.432 2.131 0.00 0.00 +0.002 C ATOM 21 C LIG 1 10.414 -2.302 1.099 0.00 0.00 +0.000 C ATOM 22 C LIG 1 9.904 -2.513 -0.320 0.00 0.00 +0.002 C ATOM 23 C LIG 1 8.832 -1.488 -0.702 0.00 0.00 +0.022 C ENDBRANCH 15 18 ENDBRANCH 7 12 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 -2.851 1.453 -1.823 0.00 0.00 +0.124 A ATOM 25 C LIG 1 -1.546 1.121 -1.400 0.00 0.00 -0.001 A ATOM 26 C LIG 1 -1.327 -0.115 -0.759 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -2.381 -0.997 -0.528 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -3.669 -0.667 -0.957 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -3.904 0.557 -1.601 0.00 0.00 +0.059 A BRANCH 28 30 ATOM 30 C LIG 1 -4.754 -1.655 -0.731 0.00 0.00 +0.263 C ATOM 31 N LIG 1 -5.719 -1.708 -1.742 0.00 0.00 -0.181 N ATOM 32 H LIG 1 -5.619 -1.200 -2.612 0.00 0.00 +0.177 HD ATOM 33 O LIG 1 -4.771 -2.349 0.274 0.00 0.00 -0.269 OA BRANCH 31 34 ATOM 34 S LIG 1 -6.992 -2.778 -1.778 0.00 0.00 +0.075 S ATOM 35 O LIG 1 -6.501 -4.108 -1.487 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 -7.678 -2.519 -3.028 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 -8.028 -2.213 -0.440 0.00 0.00 +0.111 A ATOM 38 C LIG 1 -8.850 -1.072 -0.551 0.00 0.00 -0.024 A ATOM 39 C LIG 1 -8.924 -0.213 -1.781 0.00 0.00 +0.046 C ATOM 40 C LIG 1 -9.673 -0.737 0.541 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -9.667 -1.499 1.711 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -8.841 -2.616 1.812 0.00 0.00 +0.002 A ATOM 43 C LIG 1 -8.026 -2.976 0.739 0.00 0.00 +0.029 A ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 28 30 BRANCH 24 45 ATOM 44 C LIG 1 -4.293 3.061 -2.862 0.00 0.00 +0.277 C ATOM 45 O LIG 1 -2.992 2.668 -2.443 0.00 0.00 -0.495 OA ENDBRANCH 24 45 ENDBRANCH 1 25 TORSDOF 8