REMARK Name = BDB053513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.311 -4.677 0.302 0.00 0.00 +0.121 A ATOM 2 N LIG 1 0.886 -5.295 0.549 0.00 0.00 -0.263 N ATOM 3 H LIG 1 1.039 -6.219 0.933 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 1.963 -4.540 0.279 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 1.458 -3.389 -0.195 0.00 0.00 +0.094 A ATOM 6 C LIG 1 0.037 -3.464 -0.243 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.311 -2.257 -0.573 0.00 0.00 +0.004 A ATOM 8 C LIG 1 1.750 -1.011 -0.895 0.00 0.00 +0.034 A ATOM 9 C LIG 1 2.570 0.071 -1.219 0.00 0.00 +0.049 A ATOM 10 C LIG 1 3.955 -0.066 -1.224 0.00 0.00 +0.024 A ATOM 11 C LIG 1 4.526 -1.298 -0.914 0.00 0.00 +0.002 A ATOM 12 C LIG 1 3.708 -2.386 -0.590 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 1.991 1.337 -1.507 0.00 0.00 -0.216 N ATOM 14 H LIG 1 1.282 1.374 -2.240 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 1.573 2.333 -0.207 0.00 0.00 +0.072 S ATOM 16 O LIG 1 0.731 3.375 -0.759 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 1.103 1.525 0.898 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 3.126 3.068 0.230 0.00 0.00 +0.108 A ATOM 19 C LIG 1 3.854 2.559 1.310 0.00 0.00 +0.029 A ATOM 20 C LIG 1 5.067 3.151 1.659 0.00 0.00 +0.002 A ATOM 21 C LIG 1 5.541 4.250 0.939 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.803 4.763 -0.129 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.589 4.176 -0.485 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 24 O LIG 1 -3.756 -5.536 0.494 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 -2.785 -4.781 0.476 0.00 0.00 +0.249 C ATOM 26 N LIG 1 -1.511 -5.301 0.582 0.00 0.00 -0.267 N ATOM 27 H LIG 1 -1.511 -6.291 0.800 0.00 0.00 +0.157 HD BRANCH 25 28 ATOM 28 C LIG 1 -3.021 -3.327 0.385 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -2.538 -2.459 1.363 0.00 0.00 +0.015 A ATOM 30 C LIG 1 -2.727 -1.079 1.220 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -3.424 -0.531 0.129 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -3.949 -1.442 -0.805 0.00 0.00 +0.024 A ATOM 33 C LIG 1 -3.758 -2.824 -0.684 0.00 0.00 +0.015 A BRANCH 31 34 ATOM 34 N LIG 1 -3.579 0.834 -0.022 0.00 0.00 -0.326 N ATOM 35 C LIG 1 -4.658 1.416 -0.836 0.00 0.00 +0.133 C ATOM 36 C LIG 1 -5.041 2.802 -0.292 0.00 0.00 +0.178 C ATOM 37 O LIG 1 -3.961 3.744 -0.285 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -2.673 3.132 -0.110 0.00 0.00 +0.178 C ATOM 39 C LIG 1 -2.708 1.804 0.668 0.00 0.00 +0.133 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 1 26 TORSDOF 7