REMARK Name = BDB051689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.468 -0.984 0.173 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -2.091 0.367 0.189 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.879 0.743 0.805 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -0.225 1.988 0.986 0.00 0.00 +0.031 A ATOM 5 C LIG 1 0.956 1.765 1.664 0.00 0.00 +0.017 A ATOM 6 N LIG 1 1.045 0.405 1.898 0.00 0.00 -0.340 N ATOM 7 C LIG 1 1.998 2.745 2.075 0.00 0.00 +0.063 C ATOM 8 C LIG 1 -0.069 -0.240 1.379 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -0.426 -1.598 1.350 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -1.633 -1.951 0.736 0.00 0.00 +0.015 A ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -4.766 -0.516 -0.488 0.00 0.00 -0.305 N ATOM 12 H LIG 1 -4.695 0.309 0.091 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 -3.738 -1.434 -0.463 0.00 0.00 +0.245 C ATOM 14 O LIG 1 -3.840 -2.575 -0.898 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 C LIG 1 -6.088 -0.860 -0.998 0.00 0.00 +0.103 C BRANCH 15 16 ATOM 16 C LIG 1 -7.103 0.119 -0.427 0.00 0.00 -0.027 A ATOM 17 C LIG 1 -8.032 -0.319 0.529 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -8.961 0.567 1.079 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.969 1.903 0.685 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.047 2.356 -0.256 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.117 1.471 -0.807 0.00 0.00 +0.005 A ENDBRANCH 15 16 BRANCH 15 23 ATOM 22 C LIG 1 -7.410 -1.418 -3.114 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -6.092 -0.914 -2.540 0.00 0.00 +0.024 C ENDBRANCH 15 23 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 6 24 ATOM 24 C LIG 1 2.126 -0.258 2.630 0.00 0.00 +0.157 C BRANCH 24 25 ATOM 25 C LIG 1 3.409 -0.370 1.839 0.00 0.00 -0.028 A ATOM 26 C LIG 1 4.633 -0.090 2.463 0.00 0.00 +0.006 A ATOM 27 C LIG 1 5.837 -0.205 1.761 0.00 0.00 +0.009 A ATOM 28 C LIG 1 5.850 -0.606 0.417 0.00 0.00 -0.017 A ATOM 29 C LIG 1 4.627 -0.907 -0.198 0.00 0.00 +0.009 A ATOM 30 C LIG 1 3.422 -0.797 0.504 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 7.116 -0.739 -0.319 0.00 0.00 -0.004 A ATOM 32 C LIG 1 7.910 0.358 -0.715 0.00 0.00 +0.067 A ATOM 33 C LIG 1 9.130 0.143 -1.383 0.00 0.00 +0.015 A ATOM 34 C LIG 1 9.569 -1.151 -1.664 0.00 0.00 +0.001 A ATOM 35 C LIG 1 8.793 -2.240 -1.285 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.581 -2.035 -0.620 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 7.471 1.759 -0.483 0.00 0.00 +0.337 C ATOM 38 O LIG 1 6.337 2.195 -0.474 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.521 2.573 -0.255 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 8.101 3.447 -0.110 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 6 24 TORSDOF 9