REMARK Name = BDB025210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.686 -0.984 1.170 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.665 -0.018 1.094 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.022 1.406 1.266 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.472 2.023 -0.065 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.908 2.201 1.940 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.635 2.121 1.130 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.302 0.699 0.782 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.969 0.376 0.434 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.123 1.202 0.369 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.150 0.457 0.027 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.737 -0.851 -0.184 0.00 0.00 -0.309 N ATOM 12 C LIG 1 0.615 -0.920 0.100 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.548 -1.954 0.091 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.872 -1.629 0.425 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.284 -0.329 0.768 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.558 -2.200 1.107 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.529 -1.974 -0.681 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.145 -1.714 -2.063 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.762 -2.988 -2.645 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.563 -3.816 -1.628 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.816 -3.076 -0.307 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.561 -2.480 0.340 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -2.879 -5.155 -1.393 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -2.122 -5.394 -0.466 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.158 -6.070 -2.347 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.759 -5.760 -3.050 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.000 -1.350 1.429 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.922 -0.417 1.341 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.449 0.825 -0.101 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -3.165 0.116 -0.137 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -2.994 2.131 -0.040 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -4.394 2.255 0.083 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -4.947 3.541 0.147 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -4.178 4.695 0.093 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -5.113 5.749 0.186 0.00 0.00 +0.142 A ATOM 36 N LIG 1 -6.372 5.314 0.291 0.00 0.00 -0.181 NA ATOM 37 C LIG 1 -2.787 4.580 -0.030 0.00 0.00 +0.013 A ATOM 38 N LIG 1 -6.240 3.975 0.272 0.00 0.00 -0.277 N ATOM 39 H LIG 1 -7.078 3.411 0.348 0.00 0.00 +0.189 HD ATOM 40 C LIG 1 -2.217 3.296 -0.093 0.00 0.00 +0.024 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6