REMARK Name = BDB034025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.943 -0.127 -1.957 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -2.022 -0.687 -1.311 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.927 -0.744 -0.304 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.026 0.304 -3.106 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.335 0.061 -1.097 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -0.269 -0.571 1.250 0.00 0.00 +0.213 C ATOM 7 N LIG 1 0.440 -0.813 0.094 0.00 0.00 -0.304 N ATOM 8 H LIG 1 1.392 -1.143 0.263 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -1.275 0.138 1.282 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 -0.613 -1.141 3.676 0.00 0.00 +0.013 C ATOM 11 C LIG 1 0.282 -1.301 2.460 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 1.543 -0.112 -2.042 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 2.847 0.187 -1.361 0.00 0.00 +0.082 A ATOM 14 S LIG 1 4.011 1.193 -2.118 0.00 0.00 -0.072 S ATOM 15 C LIG 1 5.075 0.969 -0.784 0.00 0.00 +0.039 A ATOM 16 C LIG 1 4.461 0.135 0.152 0.00 0.00 +0.078 A ATOM 17 C LIG 1 5.158 -0.180 1.335 0.00 0.00 +0.029 A ATOM 18 C LIG 1 6.438 0.350 1.550 0.00 0.00 +0.006 A ATOM 19 C LIG 1 7.046 1.191 0.607 0.00 0.00 -0.044 A ATOM 20 C LIG 1 6.364 1.496 -0.585 0.00 0.00 +0.021 A ATOM 21 N LIG 1 3.194 -0.314 -0.191 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 8.445 1.728 0.880 0.00 0.00 +0.013 C ATOM 23 C LIG 1 8.574 3.231 0.604 0.00 0.00 +0.012 C ATOM 24 C LIG 1 9.488 0.942 0.082 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -3.389 -0.536 -1.826 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -4.294 -1.652 -1.228 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -3.822 -3.059 -1.675 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.636 -3.595 -2.847 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -6.109 -3.757 -2.477 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -6.591 -2.720 -1.462 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -5.787 -1.429 -1.551 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -3.879 0.905 -1.533 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 N LIG 1 -3.738 1.275 -0.133 0.00 0.00 -0.307 N ATOM 34 H LIG 1 -3.287 0.628 0.506 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -4.180 2.502 0.335 0.00 0.00 +0.279 C ATOM 36 O LIG 1 -4.789 3.275 -0.405 0.00 0.00 -0.267 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.868 2.775 1.734 0.00 0.00 +0.194 A ATOM 38 N LIG 1 -2.882 2.167 2.483 0.00 0.00 -0.341 N ATOM 39 H LIG 1 -2.226 1.476 2.131 0.00 0.00 +0.167 HD ATOM 40 C LIG 1 -2.906 2.699 3.742 0.00 0.00 +0.104 A ATOM 41 C LIG 1 -3.912 3.632 3.713 0.00 0.00 +0.130 A ATOM 42 N LIG 1 -4.495 3.675 2.474 0.00 0.00 -0.232 NA ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 11