REMARK Name = BDB043689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.942 -1.253 -0.410 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.505 -1.230 -0.669 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.279 -1.518 -1.616 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.443 -0.835 0.119 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.567 -0.189 1.160 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.876 -0.722 -0.484 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.891 0.822 -0.760 0.00 0.00 +0.147 C BRANCH 7 13 ATOM 8 C LIG 1 -6.136 2.068 0.741 0.00 0.00 +0.114 C ATOM 9 N LIG 1 -6.451 1.050 -0.249 0.00 0.00 -0.298 N ATOM 10 C LIG 1 -7.792 0.545 -0.445 0.00 0.00 +0.132 C ATOM 11 C LIG 1 -5.407 0.809 -1.125 0.00 0.00 +0.221 C ATOM 12 O LIG 1 -5.428 0.103 -2.121 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -4.209 1.600 -0.658 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -4.605 2.067 0.749 0.00 0.00 +0.041 C BRANCH 8 15 ATOM 15 C LIG 1 -6.742 3.446 0.415 0.00 0.00 +0.254 C BRANCH 15 16 ATOM 16 O LIG 1 -6.243 3.933 -0.839 0.00 0.00 -0.463 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.264 5.488 -2.593 0.00 0.00 +0.136 C ATOM 18 C LIG 1 -6.834 5.081 -1.269 0.00 0.00 +0.304 C ATOM 19 O LIG 1 -7.699 5.700 -0.665 0.00 0.00 -0.251 OA ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 7 13 BRANCH 7 20 ATOM 20 O LIG 1 -2.386 1.015 -2.105 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -3.062 0.657 -2.714 0.00 0.00 +0.210 HD ENDBRANCH 7 20 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 -3.509 -1.169 0.851 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 -3.788 -2.688 0.967 0.00 0.00 -0.009 C ATOM 24 C LIG 1 -4.724 -2.965 2.155 0.00 0.00 +0.003 C ATOM 25 C LIG 1 -5.166 -4.431 2.206 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -4.119 -5.404 1.664 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -2.708 -4.863 1.835 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -2.510 -3.538 1.094 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 29 ATOM 29 N LIG 1 1.946 -0.594 0.427 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.588 -0.101 1.243 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.265 -0.485 0.055 0.00 0.00 +0.234 C ATOM 32 O LIG 1 3.713 -1.039 -0.951 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 4.135 0.371 0.995 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 N LIG 1 5.532 0.186 0.635 0.00 0.00 -0.269 N ATOM 35 H LIG 1 5.759 -0.074 -0.317 0.00 0.00 +0.153 HD ATOM 36 C LIG 1 6.557 0.458 1.479 0.00 0.00 +0.401 C ATOM 37 O LIG 1 6.420 0.840 2.630 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 7.724 0.246 0.834 0.00 0.00 -0.445 OA BRANCH 38 39 ATOM 39 C LIG 1 8.992 0.464 1.505 0.00 0.00 +0.107 C ATOM 40 C LIG 1 10.056 0.104 0.456 0.00 0.00 +0.055 C ATOM 41 C LIG 1 9.167 1.936 1.895 0.00 0.00 +0.055 C ATOM 42 C LIG 1 9.156 -0.471 2.708 0.00 0.00 +0.055 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 3.703 1.851 1.003 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 3.784 2.539 -0.342 0.00 0.00 -0.045 A ATOM 45 C LIG 1 4.983 3.126 -0.769 0.00 0.00 +0.004 A ATOM 46 C LIG 1 5.063 3.748 -2.015 0.00 0.00 +0.000 A ATOM 47 C LIG 1 3.946 3.789 -2.848 0.00 0.00 +0.000 A ATOM 48 C LIG 1 2.748 3.212 -2.433 0.00 0.00 +0.000 A ATOM 49 C LIG 1 2.665 2.592 -1.186 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 1.105 -2.784 -0.417 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 1.351 -3.309 -1.792 0.00 0.00 +0.038 A ATOM 52 N LIG 1 2.494 -3.013 -2.498 0.00 0.00 -0.348 N ATOM 53 H LIG 1 3.252 -2.414 -2.177 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 2.400 -3.635 -3.708 0.00 0.00 +0.196 A ATOM 55 N LIG 1 1.278 -4.309 -3.818 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 0.624 -4.129 -2.627 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19