REMARK Name = BDB017411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.618 0.159 -0.564 0.00 0.00 +0.163 C ATOM 2 C LIG 1 1.091 0.158 -0.606 0.00 0.00 +0.237 C ATOM 3 O LIG 1 0.466 1.036 -1.209 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.461 -0.853 0.078 0.00 0.00 -0.281 N ATOM 5 C LIG 1 1.103 -2.083 0.546 0.00 0.00 +0.108 C ATOM 6 C LIG 1 -0.103 -2.978 0.923 0.00 0.00 +0.036 C ATOM 7 C LIG 1 -1.270 -2.473 0.058 0.00 0.00 -0.006 C ATOM 8 C LIG 1 -1.170 -3.041 -1.373 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -2.616 -2.902 0.648 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.147 -1.937 1.655 0.00 0.00 -0.020 A ATOM 11 C LIG 1 3.026 -0.832 1.784 0.00 0.00 -0.037 A ATOM 12 C LIG 1 3.959 -0.801 2.849 0.00 0.00 +0.053 A ATOM 13 C LIG 1 4.062 -1.858 3.735 0.00 0.00 +0.158 A ATOM 14 C LIG 1 3.250 -2.966 3.591 0.00 0.00 +0.159 A ATOM 15 C LIG 1 2.314 -3.016 2.563 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -1.006 -0.952 0.043 0.00 0.00 +0.168 C ATOM 17 C LIG 1 3.047 0.387 0.882 0.00 0.00 +0.067 C ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 4.332 1.303 -1.959 0.00 0.00 +0.230 C ATOM 19 N LIG 1 3.062 1.246 -1.440 0.00 0.00 -0.302 N ATOM 20 H LIG 1 2.360 1.937 -1.688 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 5.188 0.467 -1.670 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 4.617 2.531 -2.865 0.00 0.00 +0.137 C ATOM 23 C LIG 1 3.597 2.680 -3.994 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 6.274 1.580 -4.432 0.00 0.00 +0.101 C ATOM 25 N LIG 1 6.023 2.515 -3.340 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 6.596 2.216 -2.544 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 16 27 ATOM 27 C LIG 1 -1.575 -0.194 1.268 0.00 0.00 +0.235 C ATOM 28 N LIG 1 -2.816 0.373 1.196 0.00 0.00 -0.307 N ATOM 29 H LIG 1 -3.070 0.853 2.052 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -0.984 -0.148 2.349 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.605 0.696 0.013 0.00 0.00 +0.103 C ATOM 32 C LIG 1 -5.057 0.872 0.421 0.00 0.00 -0.024 A ATOM 33 C LIG 1 -5.655 2.145 0.505 0.00 0.00 -0.042 A ATOM 34 C LIG 1 -6.997 2.254 0.903 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -7.736 1.121 1.236 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.145 -0.136 1.171 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.913 3.401 0.119 0.00 0.00 +0.035 C ATOM 38 C LIG 1 -3.400 3.216 0.059 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -5.816 -0.260 0.768 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -3.050 1.940 -0.700 0.00 0.00 +0.027 C ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 14 41 ATOM 41 O LIG 1 3.405 -3.990 4.484 0.00 0.00 -0.503 OA ATOM 42 H LIG 1 2.736 -4.668 4.291 0.00 0.00 +0.292 HD ENDBRANCH 14 41 BRANCH 13 43 ATOM 43 O LIG 1 4.978 -1.801 4.744 0.00 0.00 -0.503 OA ATOM 44 H LIG 1 4.864 -2.644 5.225 0.00 0.00 +0.292 HD ENDBRANCH 13 43 TORSDOF 7