REMARK Name = BDB063425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.120 -3.099 -0.873 0.00 0.00 -0.284 N ATOM 2 H LIG 1 0.065 -4.104 -0.949 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 9 ATOM 3 C LIG 1 -2.635 -0.752 -0.492 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -3.694 -1.679 -0.511 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -3.394 -3.032 -0.632 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -4.557 -3.859 -0.637 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -5.718 -3.131 -0.546 0.00 0.00 +0.048 A ATOM 8 N LIG 1 -2.133 -3.503 -0.738 0.00 0.00 -0.214 NA ATOM 9 C LIG 1 -1.169 -2.585 -0.736 0.00 0.00 +0.222 A ATOM 10 S LIG 1 -5.408 -1.457 -0.466 0.00 0.00 -0.092 S ATOM 11 N LIG 1 -1.383 -1.268 -0.637 0.00 0.00 -0.198 NA BRANCH 3 12 ATOM 12 N LIG 1 -2.768 0.650 -0.357 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -1.970 1.396 -1.331 0.00 0.00 +0.137 C BRANCH 12 21 ATOM 14 C LIG 1 -7.392 3.376 3.713 0.00 0.00 +0.066 C ATOM 15 C LIG 1 -6.702 3.365 2.400 0.00 0.00 +0.044 A ATOM 16 N LIG 1 -6.997 4.246 1.386 0.00 0.00 -0.270 N ATOM 17 C LIG 1 -7.991 5.295 1.410 0.00 0.00 +0.172 C ATOM 18 N LIG 1 -6.249 4.090 0.274 0.00 0.00 -0.171 NA ATOM 19 C LIG 1 -5.440 3.054 0.544 0.00 0.00 +0.095 A ATOM 20 C LIG 1 -4.458 2.449 -0.261 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -3.783 1.354 0.337 0.00 0.00 +0.037 A ATOM 22 C LIG 1 -4.098 0.932 1.684 0.00 0.00 +0.024 A ATOM 23 C LIG 1 -5.075 1.521 2.518 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -5.706 2.578 1.875 0.00 0.00 +0.023 A ENDBRANCH 12 21 ENDBRANCH 3 12 ENDBRANCH 1 9 BRANCH 1 25 ATOM 25 C LIG 1 1.400 -2.547 -0.763 0.00 0.00 +0.034 A ATOM 26 C LIG 1 2.504 -3.344 -1.094 0.00 0.00 +0.024 A ATOM 27 C LIG 1 3.810 -2.841 -1.036 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.057 -1.517 -0.657 0.00 0.00 +0.017 A ATOM 29 C LIG 1 2.958 -0.715 -0.332 0.00 0.00 +0.013 A ATOM 30 C LIG 1 1.651 -1.224 -0.393 0.00 0.00 +0.024 A BRANCH 28 31 ATOM 31 C LIG 1 5.439 -1.028 -0.611 0.00 0.00 +0.139 A ATOM 32 N LIG 1 5.792 0.297 -0.488 0.00 0.00 -0.338 N ATOM 33 H LIG 1 5.150 1.072 -0.424 0.00 0.00 +0.167 HD ATOM 34 C LIG 1 7.160 0.400 -0.487 0.00 0.00 +0.067 A ATOM 35 C LIG 1 7.607 -0.910 -0.619 0.00 0.00 +0.102 A ATOM 36 C LIG 1 8.993 -1.159 -0.652 0.00 0.00 +0.064 A ATOM 37 C LIG 1 9.872 -0.063 -0.554 0.00 0.00 +0.015 A ATOM 38 C LIG 1 9.387 1.241 -0.425 0.00 0.00 +0.003 A ATOM 39 C LIG 1 8.014 1.502 -0.389 0.00 0.00 +0.028 A ATOM 40 N LIG 1 6.528 -1.773 -0.697 0.00 0.00 -0.227 NA BRANCH 36 41 ATOM 41 C LIG 1 9.548 -2.526 -0.786 0.00 0.00 +0.244 C ATOM 42 O LIG 1 10.756 -2.727 -0.823 0.00 0.00 -0.270 OA ATOM 43 N LIG 1 8.660 -3.559 -0.866 0.00 0.00 -0.325 N ATOM 44 H LIG 1 9.009 -4.502 -0.952 0.00 0.00 +0.145 HD ATOM 45 H LIG 1 7.656 -3.392 -0.831 0.00 0.00 +0.145 HD ENDBRANCH 36 41 ENDBRANCH 28 31 ENDBRANCH 1 25 TORSDOF 6