REMARK Name = BDB024242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.362 0.359 0.655 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -0.717 0.932 1.407 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 -1.264 -0.155 -0.255 0.00 0.00 +0.240 C ATOM 4 O LIG 1 -0.979 -0.780 -1.281 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 3.815 -0.051 0.610 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.962 -0.668 -0.308 0.00 0.00 +0.136 A ATOM 7 N LIG 1 1.609 -0.555 -0.330 0.00 0.00 -0.238 NA ATOM 8 C LIG 1 1.028 0.204 0.608 0.00 0.00 +0.125 A ATOM 9 C LIG 1 1.775 0.851 1.585 0.00 0.00 +0.045 A ATOM 10 C LIG 1 3.167 0.716 1.582 0.00 0.00 +0.028 A BRANCH 5 14 ATOM 11 N LIG 1 8.040 -0.133 -0.098 0.00 0.00 -0.178 NA ATOM 12 C LIG 1 7.443 0.923 0.795 0.00 0.00 +0.128 C ATOM 13 C LIG 1 5.940 1.104 0.506 0.00 0.00 +0.122 C ATOM 14 N LIG 1 5.212 -0.187 0.633 0.00 0.00 -0.326 N ATOM 15 C LIG 1 5.805 -1.252 -0.208 0.00 0.00 +0.122 C ATOM 16 C LIG 1 7.305 -1.428 0.106 0.00 0.00 +0.128 C BRANCH 11 18 ATOM 17 C LIG 1 10.179 -1.103 -1.448 0.00 0.00 +0.215 C ATOM 18 S LIG 1 9.734 -0.235 0.043 0.00 0.00 +0.029 S ATOM 19 O LIG 1 10.264 1.108 -0.059 0.00 0.00 -0.158 OA ATOM 20 O LIG 1 10.034 -1.074 1.183 0.00 0.00 -0.158 OA ENDBRANCH 11 18 ENDBRANCH 5 14 ENDBRANCH 1 8 BRANCH 3 21 ATOM 21 C LIG 1 -2.777 0.096 0.057 0.00 0.00 +0.171 C BRANCH 21 22 ATOM 22 C LIG 1 -3.049 0.885 1.332 0.00 0.00 -0.022 A ATOM 23 C LIG 1 -3.040 2.291 1.344 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -3.241 2.994 2.533 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.448 2.304 3.725 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.457 0.910 3.731 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.257 0.204 2.544 0.00 0.00 +0.005 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 N LIG 1 -3.378 0.727 -1.145 0.00 0.00 -0.302 NA ATOM 29 H LIG 1 -2.928 0.298 -1.962 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.830 0.542 -1.240 0.00 0.00 +0.086 C BRANCH 30 31 ATOM 31 C LIG 1 -5.251 -0.859 -1.711 0.00 0.00 +0.050 C BRANCH 31 32 ATOM 32 C LIG 1 -6.750 -0.966 -1.871 0.00 0.00 -0.046 A ATOM 33 C LIG 1 -7.348 -0.749 -3.120 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -8.736 -0.831 -3.263 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -9.540 -1.127 -2.158 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -8.949 -1.339 -0.909 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -7.562 -1.257 -0.766 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 -10.963 -1.212 -2.305 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -12.116 -1.280 -2.423 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 21 28 ENDBRANCH 3 21 TORSDOF 10