REMARK Name = BDB021686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.679 1.129 -0.173 0.00 0.00 -0.269 N ATOM 2 H LIG 1 0.675 2.041 -0.604 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -0.559 0.536 -0.029 0.00 0.00 +0.307 C ATOM 4 N LIG 1 -1.533 1.038 -0.902 0.00 0.00 -0.278 N ATOM 5 O LIG 1 -0.815 -0.331 0.801 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 4.389 0.145 1.606 0.00 0.00 -0.047 A ATOM 7 C LIG 1 4.204 1.344 0.909 0.00 0.00 +0.005 A ATOM 8 C LIG 1 2.966 1.645 0.334 0.00 0.00 +0.023 A ATOM 9 C LIG 1 1.889 0.758 0.448 0.00 0.00 +0.035 A ATOM 10 C LIG 1 2.076 -0.441 1.134 0.00 0.00 +0.023 A ATOM 11 C LIG 1 3.314 -0.744 1.711 0.00 0.00 +0.005 A BRANCH 6 12 ATOM 12 C LIG 1 5.726 -0.188 2.222 0.00 0.00 +0.035 C BRANCH 12 13 ATOM 13 C LIG 1 6.801 -0.568 1.196 0.00 0.00 +0.005 C BRANCH 13 14 ATOM 14 C LIG 1 6.503 -1.888 0.481 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 7.663 -2.416 -0.371 0.00 0.00 -0.000 C BRANCH 15 17 ATOM 16 C LIG 1 9.206 -0.596 -1.273 0.00 0.00 +0.004 C ATOM 17 C LIG 1 8.038 -1.529 -1.562 0.00 0.00 -0.003 C ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 4 18 ATOM 18 C LIG 1 -2.950 0.647 -0.737 0.00 0.00 +0.080 C ATOM 19 C LIG 1 -3.531 0.997 0.641 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -4.990 0.546 0.735 0.00 0.00 +0.086 C ATOM 21 N LIG 1 -5.187 -0.887 0.457 0.00 0.00 -0.300 NA ATOM 22 C LIG 1 -4.676 -1.187 -0.895 0.00 0.00 +0.086 C ATOM 23 C LIG 1 -3.205 -0.820 -1.105 0.00 0.00 +0.038 C BRANCH 21 24 ATOM 24 C LIG 1 -4.653 -1.796 1.504 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -5.043 -1.383 2.936 0.00 0.00 +0.024 C BRANCH 24 26 ATOM 26 C LIG 1 -5.023 -3.287 1.263 0.00 0.00 +0.018 C BRANCH 26 27 ATOM 27 C LIG 1 -6.476 -3.626 0.901 0.00 0.00 -0.002 C ATOM 28 C LIG 1 -7.500 -3.327 1.980 0.00 0.00 +0.004 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 24 ENDBRANCH 4 18 BRANCH 4 29 ATOM 29 C LIG 1 -1.192 1.710 -2.160 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 C LIG 1 -1.260 3.221 -2.113 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -1.403 3.949 -0.923 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -1.434 5.346 -0.939 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -1.320 6.034 -2.144 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.172 5.328 -3.334 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -1.141 3.932 -3.319 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 12