REMARK Name = BDB053303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.241 -0.143 1.497 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.073 -0.203 1.113 0.00 0.00 -0.300 N ATOM 3 H LIG 1 -0.656 -0.998 1.361 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.968 0.807 1.199 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.657 -2.111 1.081 0.00 0.00 +0.239 C ATOM 6 N LIG 1 3.157 -1.497 2.207 0.00 0.00 -0.288 N ATOM 7 C LIG 1 1.715 -1.328 2.364 0.00 0.00 +0.162 C ATOM 8 C LIG 1 1.521 -1.037 3.851 0.00 0.00 +0.033 C ATOM 9 C LIG 1 2.845 -0.394 4.259 0.00 0.00 +0.021 C ATOM 10 C LIG 1 3.872 -1.140 3.420 0.00 0.00 +0.109 C ATOM 11 O LIG 1 2.892 -2.576 0.228 0.00 0.00 -0.273 OA BRANCH 5 12 ATOM 12 C LIG 1 5.184 -2.141 0.878 0.00 0.00 +0.185 C BRANCH 12 15 ATOM 13 C LIG 1 6.833 -4.668 -1.438 0.00 0.00 +0.109 C ATOM 14 C LIG 1 6.705 -3.713 -0.283 0.00 0.00 +0.211 C ATOM 15 N LIG 1 5.463 -3.159 -0.136 0.00 0.00 -0.302 N ATOM 16 H LIG 1 4.744 -3.291 -0.842 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 7.644 -3.458 0.465 0.00 0.00 -0.276 OA ENDBRANCH 12 15 BRANCH 12 18 ATOM 18 C LIG 1 5.697 -0.761 0.440 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 O LIG 1 4.913 -0.268 -0.641 0.00 0.00 -0.284 OA BRANCH 19 20 ATOM 20 P LIG 1 4.676 1.306 -0.777 0.00 0.00 +0.472 P ATOM 21 O LIG 1 3.782 1.754 -1.881 0.00 0.00 -0.228 OA BRANCH 20 22 ATOM 22 O LIG 1 6.150 1.913 -0.882 0.00 0.00 -0.303 OA ATOM 23 H LIG 1 6.109 2.832 -1.200 0.00 0.00 +0.222 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 O LIG 1 4.229 1.798 0.673 0.00 0.00 -0.303 OA ATOM 25 H LIG 1 3.284 1.559 0.844 0.00 0.00 +0.222 HD ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 -0.694 0.805 0.252 0.00 0.00 +0.187 C BRANCH 26 27 ATOM 27 C LIG 1 -2.219 0.559 0.275 0.00 0.00 +0.236 C ATOM 28 N LIG 1 -2.965 1.479 -0.428 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.452 1.936 -1.189 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -2.719 -0.367 0.915 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.396 1.273 -0.655 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 C LIG 1 -4.562 0.502 -1.979 0.00 0.00 +0.231 C ATOM 33 O LIG 1 -3.758 0.561 -2.907 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 -5.699 -0.246 -2.103 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -5.866 -0.683 -2.999 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -6.490 -0.123 -1.482 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 -5.119 2.626 -0.730 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -6.625 2.511 -0.664 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -7.405 2.723 -1.809 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -8.793 2.588 -1.753 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -9.413 2.244 -0.553 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -8.647 2.036 0.592 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.259 2.169 0.538 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 44 ATOM 44 C LIG 1 -0.119 0.823 -1.183 0.00 0.00 +0.141 C ATOM 45 C LIG 1 -0.361 -0.468 -1.959 0.00 0.00 +0.040 C BRANCH 44 46 ATOM 46 O LIG 1 -0.677 1.926 -1.914 0.00 0.00 -0.390 OA ATOM 47 H LIG 1 -0.197 1.963 -2.764 0.00 0.00 +0.210 HD ENDBRANCH 44 46 ENDBRANCH 26 44 ENDBRANCH 2 26 TORSDOF 16