REMARK Name = BDB024947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.475 -0.150 -2.302 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.441 -0.947 -1.778 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.557 -2.426 -1.810 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.634 -2.924 -0.828 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.261 -3.187 -1.486 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.067 -2.494 -2.099 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.000 -1.113 -1.516 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.774 -0.522 -1.145 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.489 -1.049 -1.212 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.302 -0.118 -0.747 0.00 0.00 +0.140 A ATOM 11 N LIG 1 -0.597 1.015 -0.385 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.740 0.771 -0.634 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.903 1.529 -0.477 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.116 0.938 -0.855 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.189 -0.362 -1.376 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.482 1.075 -2.375 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.160 2.240 0.179 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -0.715 2.473 1.631 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -1.434 3.684 2.236 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.521 4.893 1.290 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.634 4.749 0.057 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.945 3.472 -0.725 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -0.826 4.036 3.581 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.374 3.789 4.645 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 0.391 4.617 3.520 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 0.743 4.759 2.624 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.577 -0.138 -3.362 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.511 -0.898 -2.791 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.794 -0.295 -0.646 0.00 0.00 +0.183 C BRANCH 29 30 ATOM 30 C LIG 1 -3.269 -0.676 0.781 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -2.622 -1.984 1.282 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -3.225 -2.549 2.567 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.387 -3.503 2.305 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -5.674 -2.839 1.830 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.531 -1.967 0.584 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -4.810 -0.649 0.863 0.00 0.00 +0.006 C ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 O LIG 1 -3.153 -1.316 -1.581 0.00 0.00 -0.384 OA ATOM 38 H LIG 1 -2.324 -1.807 -1.762 0.00 0.00 +0.210 HD ENDBRANCH 29 37 ENDBRANCH 10 29 TORSDOF 7