REMARK Name = BDB059042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.838 0.262 -0.851 0.00 0.00 -0.281 N ATOM 2 H LIG 1 1.429 0.723 -0.171 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.593 -0.492 -1.736 0.00 0.00 +0.221 A ATOM 4 N LIG 1 2.909 -0.541 -1.469 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 3.715 -1.254 -2.288 0.00 0.00 +0.147 A ATOM 6 C LIG 1 3.212 -1.918 -3.398 0.00 0.00 +0.099 A ATOM 7 CL LIG 1 4.182 -2.840 -4.473 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 1.857 -1.815 -3.593 0.00 0.00 +0.137 A ATOM 9 N LIG 1 1.041 -1.116 -2.782 0.00 0.00 -0.221 NA BRANCH 5 10 ATOM 10 N LIG 1 5.106 -1.303 -2.015 0.00 0.00 -0.297 N ATOM 11 H LIG 1 5.469 -2.248 -2.188 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 5.792 -0.613 -0.991 0.00 0.00 +0.059 A ATOM 13 C LIG 1 6.638 -1.246 -0.062 0.00 0.00 +0.127 A ATOM 14 C LIG 1 7.338 -0.504 0.905 0.00 0.00 +0.030 A ATOM 15 C LIG 1 7.158 0.873 0.997 0.00 0.00 +0.002 A ATOM 16 C LIG 1 6.287 1.512 0.121 0.00 0.00 +0.002 A ATOM 17 C LIG 1 5.615 0.775 -0.859 0.00 0.00 +0.025 A BRANCH 13 18 ATOM 18 S LIG 1 6.881 -3.012 -0.075 0.00 0.00 +0.062 S ATOM 19 O LIG 1 8.211 -3.276 0.435 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 6.481 -3.498 -1.382 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 5.748 -3.581 1.063 0.00 0.00 -0.183 NA ATOM 22 C LIG 1 4.323 -3.442 0.710 0.00 0.00 +0.131 C ATOM 23 C LIG 1 6.017 -3.285 2.481 0.00 0.00 +0.131 C ENDBRANCH 18 21 ENDBRANCH 13 18 ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 1 3 BRANCH 1 28 ATOM 24 C LIG 1 -2.874 0.320 -1.329 0.00 0.00 +0.057 A ATOM 25 C LIG 1 -3.253 1.255 -0.335 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -2.250 1.844 0.448 0.00 0.00 +0.072 A ATOM 27 C LIG 1 -0.906 1.503 0.267 0.00 0.00 +0.143 A ATOM 28 C LIG 1 -0.530 0.558 -0.716 0.00 0.00 +0.078 A ATOM 29 C LIG 1 -1.530 -0.021 -1.509 0.00 0.00 +0.052 A BRANCH 24 31 ATOM 30 C LIG 1 -3.885 -1.139 -3.103 0.00 0.00 +0.241 C ATOM 31 N LIG 1 -3.927 -0.181 -2.126 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -4.816 0.248 -1.890 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -2.933 -1.841 -3.422 0.00 0.00 -0.271 OA BRANCH 30 35 ATOM 34 C LIG 1 -6.157 -0.465 -3.965 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -5.189 -1.375 -3.787 0.00 0.00 +0.060 C ENDBRANCH 30 35 ENDBRANCH 24 31 BRANCH 25 36 ATOM 36 N LIG 1 -4.629 1.541 -0.148 0.00 0.00 -0.330 N ATOM 37 C LIG 1 -4.958 2.959 -0.003 0.00 0.00 +0.129 C BRANCH 36 38 ATOM 38 C LIG 1 -5.314 0.607 0.782 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 C LIG 1 -4.859 0.648 2.266 0.00 0.00 +0.102 C BRANCH 39 40 ATOM 40 N LIG 1 -5.096 1.914 2.995 0.00 0.00 -0.307 NA ATOM 41 C LIG 1 -6.522 2.144 3.232 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -4.379 1.896 4.274 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 25 36 BRANCH 27 43 ATOM 43 O LIG 1 0.138 2.020 1.006 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -0.174 3.051 1.934 0.00 0.00 +0.277 C ENDBRANCH 27 43 ENDBRANCH 1 28 TORSDOF 13