REMARK Name = BDB025120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.963 -1.752 -1.859 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.204 -2.161 -0.748 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.386 -3.522 -0.186 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.751 -3.659 0.513 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.313 -3.958 0.824 0.00 0.00 +0.027 C ATOM 6 C LIG 1 1.946 -3.478 0.395 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.998 -1.980 0.328 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.930 -1.179 0.786 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.256 -1.564 1.350 0.00 0.00 -0.230 NA ATOM 10 C LIG 1 -0.941 -0.458 1.587 0.00 0.00 +0.133 A ATOM 11 N LIG 1 -0.201 0.657 1.233 0.00 0.00 -0.323 N ATOM 12 C LIG 1 0.992 0.202 0.686 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.094 0.850 0.123 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.147 0.049 -0.340 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.122 -1.350 -0.253 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.882 -0.675 -2.440 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.528 2.079 1.332 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.169 2.553 2.639 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -1.149 4.083 2.722 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -1.615 4.777 1.430 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.164 3.815 0.370 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.273 2.600 0.092 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -0.548 5.671 0.835 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -0.687 6.845 0.535 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 0.625 5.050 0.613 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 1.187 5.750 0.216 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.598 -2.376 -3.434 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.821 -2.728 -2.288 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.317 -0.486 2.164 0.00 0.00 +0.217 C BRANCH 29 30 ATOM 30 N LIG 1 -3.330 -0.155 1.174 0.00 0.00 -0.264 N ATOM 31 N LIG 1 -4.168 0.883 1.383 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 -4.975 0.857 0.319 0.00 0.00 +0.138 A ATOM 33 C LIG 1 -4.669 -0.193 -0.578 0.00 0.00 -0.007 A ATOM 34 C LIG 1 -3.604 -0.836 0.019 0.00 0.00 +0.112 A BRANCH 33 35 ATOM 35 C LIG 1 -5.356 -0.516 -1.870 0.00 0.00 +0.016 C ATOM 36 C LIG 1 -4.404 -0.389 -3.062 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -5.997 -1.905 -1.840 0.00 0.00 +0.012 C ENDBRANCH 33 35 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7