REMARK Name = BDB004902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.779 0.757 -1.978 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.305 -0.540 -1.899 0.00 0.00 +0.028 A ATOM 3 C LIG 1 2.134 -1.051 -2.909 0.00 0.00 -0.029 A ATOM 4 C LIG 1 2.451 -0.234 -4.001 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.937 1.059 -4.084 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.101 1.551 -3.077 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.745 2.364 -0.812 0.00 0.00 +0.248 C ATOM 8 N LIG 1 -0.053 1.174 -0.921 0.00 0.00 -0.282 N ATOM 9 H LIG 1 -0.211 0.497 -0.185 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 -0.792 3.287 -1.614 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -3.795 2.531 1.535 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -3.098 2.288 2.901 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -1.592 2.289 2.881 0.00 0.00 -0.023 C ATOM 14 C LIG 1 -0.884 2.354 1.745 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -1.537 2.417 0.456 0.00 0.00 +0.035 C ATOM 16 C LIG 1 -2.872 2.514 0.348 0.00 0.00 +0.017 C BRANCH 11 17 ATOM 17 O LIG 1 -4.754 1.480 1.345 0.00 0.00 -0.372 OA BRANCH 17 18 ATOM 18 C LIG 1 -5.963 1.936 0.736 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 C LIG 1 -6.826 0.720 0.422 0.00 0.00 +0.056 C BRANCH 19 20 ATOM 20 C LIG 1 -8.204 1.110 -0.093 0.00 0.00 +0.161 C BRANCH 20 22 ATOM 21 C LIG 1 -9.327 2.279 -1.806 0.00 0.00 +0.193 C ATOM 22 O LIG 1 -8.065 1.889 -1.280 0.00 0.00 -0.383 OA ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 2.699 -2.449 -2.803 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 4.038 -2.426 -2.223 0.00 0.00 -0.324 N ATOM 25 H LIG 1 4.527 -1.573 -2.482 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 4.151 -2.610 -0.830 0.00 0.00 +0.130 A ATOM 27 C LIG 1 5.432 -2.595 -0.236 0.00 0.00 +0.041 A ATOM 28 C LIG 1 5.483 -2.771 1.162 0.00 0.00 +0.088 A ATOM 29 C LIG 1 6.753 -2.748 1.776 0.00 0.00 +0.063 A ATOM 30 C LIG 1 7.930 -2.573 1.024 0.00 0.00 +0.015 A ATOM 31 C LIG 1 7.870 -2.418 -0.352 0.00 0.00 +0.002 A ATOM 32 N LIG 1 4.346 -2.965 1.868 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 3.191 -3.003 1.196 0.00 0.00 +0.223 A ATOM 34 C LIG 1 6.631 -2.429 -0.976 0.00 0.00 +0.013 A ATOM 35 N LIG 1 3.038 -2.834 -0.116 0.00 0.00 -0.220 NA BRANCH 29 36 ATOM 36 C LIG 1 6.951 -2.918 3.250 0.00 0.00 +0.244 C ATOM 37 O LIG 1 8.068 -3.088 3.729 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 5.856 -2.874 4.062 0.00 0.00 -0.325 N ATOM 39 H LIG 1 4.923 -2.883 3.658 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 5.976 -3.092 5.041 0.00 0.00 +0.145 HD ENDBRANCH 29 36 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 11