REMARK Name = BDB032008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.082 -0.754 -0.274 0.00 0.00 +0.049 A ATOM 2 C LIG 1 -1.416 -0.356 -0.545 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -2.500 -1.272 -0.495 0.00 0.00 -0.003 A ATOM 4 C LIG 1 -3.882 -0.823 -0.897 0.00 0.00 +0.041 C ATOM 5 C LIG 1 -4.725 -1.991 -1.361 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -4.718 -3.091 -0.308 0.00 0.00 +0.082 C ATOM 7 N LIG 1 -3.353 -3.574 -0.018 0.00 0.00 -0.234 N ATOM 8 C LIG 1 -3.197 -4.891 0.460 0.00 0.00 +0.407 C ATOM 9 O LIG 1 -2.161 -5.424 0.846 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -5.443 -2.680 0.982 0.00 0.00 +0.028 C ATOM 11 C LIG 1 -2.262 -2.620 -0.118 0.00 0.00 +0.045 A ATOM 12 C LIG 1 -0.929 -2.998 0.104 0.00 0.00 +0.026 A ATOM 13 C LIG 1 0.138 -2.094 0.010 0.00 0.00 +0.026 A ENDROOT BRANCH 2 14 ATOM 14 N LIG 1 -1.557 0.992 -0.968 0.00 0.00 -0.281 N ATOM 15 H LIG 1 -0.689 1.379 -1.339 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -2.338 1.926 -0.300 0.00 0.00 +0.250 C ATOM 17 O LIG 1 -3.218 1.686 0.522 0.00 0.00 -0.272 OA BRANCH 16 18 ATOM 18 C LIG 1 -1.926 3.381 -0.642 0.00 0.00 +0.230 C BRANCH 18 19 ATOM 19 C LIG 1 -0.664 3.776 0.113 0.00 0.00 -0.010 A ATOM 20 C LIG 1 0.480 4.253 -0.550 0.00 0.00 +0.006 A ATOM 21 C LIG 1 1.634 4.584 0.167 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.661 4.447 1.553 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.533 3.985 2.226 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -0.623 3.660 1.514 0.00 0.00 +0.006 A ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 O LIG 1 -1.735 3.515 -2.051 0.00 0.00 -0.378 OA ATOM 26 H LIG 1 -2.597 3.328 -2.460 0.00 0.00 +0.211 HD ENDBRANCH 18 25 ENDBRANCH 16 18 ENDBRANCH 2 14 BRANCH 1 27 ATOM 27 N LIG 1 0.938 0.213 -0.363 0.00 0.00 -0.340 N ATOM 28 H LIG 1 0.642 1.063 0.127 0.00 0.00 +0.146 HD BRANCH 27 31 ATOM 29 C LIG 1 4.575 1.176 -0.091 0.00 0.00 +0.099 C ATOM 30 C LIG 1 3.215 0.959 -0.770 0.00 0.00 +0.037 C ATOM 31 C LIG 1 2.340 -0.100 -0.070 0.00 0.00 +0.071 C ATOM 32 C LIG 1 2.596 -0.090 1.442 0.00 0.00 +0.022 C ATOM 33 C LIG 1 4.047 -0.449 1.775 0.00 0.00 +0.003 C ATOM 34 C LIG 1 5.037 -0.066 0.674 0.00 0.00 +0.015 C BRANCH 29 35 ATOM 35 C LIG 1 5.599 1.573 -1.135 0.00 0.00 +0.310 C ATOM 36 O LIG 1 6.227 0.782 -1.829 0.00 0.00 -0.251 OA BRANCH 35 38 ATOM 37 C LIG 1 6.622 3.408 -2.187 0.00 0.00 +0.280 C ATOM 38 O LIG 1 5.691 2.936 -1.210 0.00 0.00 -0.468 OA ENDBRANCH 35 38 ENDBRANCH 29 35 ENDBRANCH 27 31 ENDBRANCH 1 27 BRANCH 8 39 ATOM 39 O LIG 1 -4.381 -5.582 0.461 0.00 0.00 -0.453 OA ATOM 40 C LIG 1 -4.284 -6.933 0.914 0.00 0.00 +0.282 C ENDBRANCH 8 39 TORSDOF 9