REMARK Name = BDB001600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.546 -1.068 -0.359 0.00 0.00 +0.162 C ATOM 2 C LIG 1 3.449 -2.229 0.089 0.00 0.00 +0.020 C ATOM 3 C LIG 1 3.110 -3.564 -0.601 0.00 0.00 +0.008 C ATOM 4 C LIG 1 1.688 -4.080 -0.418 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.664 -3.448 -1.366 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.740 -4.059 -1.126 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -1.644 -2.874 -0.789 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.964 -1.746 -1.541 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.465 -1.998 -1.303 0.00 0.00 -0.285 N ATOM 10 C LIG 1 1.033 -1.323 -0.219 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.379 -0.904 0.738 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 3.916 0.974 0.022 0.00 0.00 +0.231 C ATOM 13 N LIG 1 2.841 0.177 0.343 0.00 0.00 -0.302 N ATOM 14 H LIG 1 2.105 0.542 0.942 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.772 0.619 -0.785 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 3.959 2.323 0.792 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 5.367 2.725 1.049 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 5.892 1.877 1.272 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 6.027 3.381 -0.073 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 1.612 3.144 0.147 0.00 0.00 +0.006 C ATOM 21 C LIG 1 3.112 3.409 0.106 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -1.435 -0.287 -1.335 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -2.700 -0.138 -0.815 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -3.154 -0.923 -0.375 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -0.741 0.668 -1.683 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.220 1.171 -0.446 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -4.258 1.681 -1.443 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -4.503 3.063 -1.526 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -5.460 3.570 -2.408 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.189 2.704 -3.219 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.963 1.331 -3.148 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.008 0.822 -2.265 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -3.691 1.105 1.005 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -5.040 0.976 1.370 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.410 0.881 2.715 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.438 0.901 3.713 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.093 1.012 3.369 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.722 1.109 2.027 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 3.705 -2.373 1.612 0.00 0.00 +0.033 C BRANCH 39 40 ATOM 40 C LIG 1 2.535 -2.231 2.579 0.00 0.00 +0.156 C BRANCH 40 41 ATOM 41 O LIG 1 2.991 -2.488 3.906 0.00 0.00 -0.395 OA ATOM 42 H LIG 1 3.340 -3.395 3.928 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11