REMARK Name = BDB001568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.107 2.416 -0.656 0.00 0.00 -0.316 NA ATOM 2 H LIG 1 -0.138 2.217 0.342 0.00 0.00 +0.122 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.381 2.967 -1.125 0.00 0.00 +0.082 C BRANCH 3 4 ATOM 4 C LIG 1 -2.627 2.211 -0.648 0.00 0.00 +0.034 C BRANCH 4 5 ATOM 5 C LIG 1 -2.898 2.376 0.851 0.00 0.00 +0.109 C BRANCH 5 6 ATOM 6 N LIG 1 -3.882 1.415 1.366 0.00 0.00 -0.297 N ATOM 7 C LIG 1 -3.567 0.120 1.794 0.00 0.00 +0.220 C ATOM 8 O LIG 1 -4.443 -0.659 2.178 0.00 0.00 -0.275 OA BRANCH 6 9 ATOM 9 C LIG 1 -5.294 1.810 1.346 0.00 0.00 +0.142 C BRANCH 9 10 ATOM 10 C LIG 1 -5.919 1.743 -0.027 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -6.356 2.909 -0.672 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -6.936 2.841 -1.940 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -7.088 1.609 -2.574 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.664 0.443 -1.941 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -6.085 0.509 -0.673 0.00 0.00 +0.005 A ENDBRANCH 9 10 ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.089 -0.264 1.822 0.00 0.00 +0.131 C BRANCH 16 17 ATOM 17 C LIG 1 -1.821 -1.751 1.870 0.00 0.00 -0.039 A ATOM 18 C LIG 1 -1.882 -2.447 3.085 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -1.619 -3.817 3.129 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.302 -4.505 1.959 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -1.251 -3.825 0.744 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.513 -2.455 0.698 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 7 16 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.294 1.216 -1.393 0.00 0.00 +0.082 C BRANCH 23 24 ATOM 24 C LIG 1 1.515 0.562 -0.744 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 2.769 1.442 -0.809 0.00 0.00 +0.109 C BRANCH 25 28 ATOM 26 O LIG 1 5.710 -0.617 -0.114 0.00 0.00 -0.275 OA ATOM 27 C LIG 1 4.791 -0.093 -0.747 0.00 0.00 +0.220 C ATOM 28 N LIG 1 3.931 0.830 -0.148 0.00 0.00 -0.297 N BRANCH 27 29 ATOM 29 C LIG 1 4.573 -0.385 -2.231 0.00 0.00 +0.131 C BRANCH 29 30 ATOM 30 C LIG 1 5.350 -1.571 -2.755 0.00 0.00 -0.039 A ATOM 31 C LIG 1 6.564 -1.389 -3.430 0.00 0.00 +0.004 A ATOM 32 C LIG 1 7.278 -2.488 -3.912 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.788 -3.778 -3.718 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.586 -3.972 -3.040 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.870 -2.875 -2.558 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 27 29 BRANCH 28 36 ATOM 36 C LIG 1 4.188 1.209 1.246 0.00 0.00 +0.142 C BRANCH 36 37 ATOM 37 C LIG 1 3.147 0.698 2.212 0.00 0.00 -0.030 A ATOM 38 C LIG 1 3.010 -0.679 2.443 0.00 0.00 +0.005 A ATOM 39 C LIG 1 2.041 -1.156 3.325 0.00 0.00 +0.000 A ATOM 40 C LIG 1 1.206 -0.262 3.994 0.00 0.00 +0.000 A ATOM 41 C LIG 1 1.337 1.108 3.779 0.00 0.00 +0.000 A ATOM 42 C LIG 1 2.301 1.588 2.891 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 16