REMARK Name = BDB016013 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.101 -0.326 0.061 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.771 -0.330 -0.155 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.106 -1.498 -0.041 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.759 -2.679 0.317 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.123 -2.563 0.516 0.00 0.00 +0.125 A ATOM 6 N LIG 1 -2.816 -1.415 0.391 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.910 2.262 -0.018 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -4.213 1.048 0.112 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -2.818 0.959 -0.079 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -2.139 2.146 -0.411 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -2.816 3.360 -0.548 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -4.195 3.416 -0.353 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 -9.517 1.357 1.607 0.00 0.00 +0.172 C ATOM 14 N LIG 1 -8.378 1.913 0.919 0.00 0.00 -0.274 N ATOM 15 N LIG 1 -8.553 2.954 0.085 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -7.319 3.205 -0.360 0.00 0.00 +0.142 A ATOM 17 C LIG 1 -6.349 2.329 0.181 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -7.079 1.504 1.013 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -0.088 -3.953 0.498 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -0.580 -5.176 0.088 0.00 0.00 +0.116 A ATOM 21 N LIG 1 0.359 -6.103 0.442 0.00 0.00 -0.274 N ATOM 22 C LIG 1 0.301 -7.528 0.222 0.00 0.00 +0.172 C ATOM 23 N LIG 1 1.432 -5.571 1.052 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 1.155 -4.265 1.095 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 1.289 -1.502 -0.265 0.00 0.00 -0.328 N ATOM 26 H LIG 1 1.509 -2.260 -0.909 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 1.852 -0.228 -0.703 0.00 0.00 +0.103 C BRANCH 27 28 ATOM 28 C LIG 1 3.369 -0.381 -0.843 0.00 0.00 +0.023 C BRANCH 28 29 ATOM 29 C LIG 1 4.046 0.901 -1.325 0.00 0.00 +0.007 C ATOM 30 C LIG 1 5.559 0.736 -1.494 0.00 0.00 +0.112 C ATOM 31 N LIG 1 6.064 2.119 -1.444 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 5.067 3.008 -0.820 0.00 0.00 +0.109 C ATOM 33 C LIG 1 3.965 2.067 -0.342 0.00 0.00 +0.022 C BRANCH 31 34 ATOM 34 S LIG 1 7.699 2.409 -1.239 0.00 0.00 +0.029 S ATOM 35 O LIG 1 8.422 1.455 -2.052 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 7.914 3.834 -1.376 0.00 0.00 -0.158 OA ATOM 37 C LIG 1 7.971 1.982 0.471 0.00 0.00 +0.215 C ENDBRANCH 31 34 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 8