REMARK Name = BDB043833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.649 -1.128 1.844 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.757 -0.645 1.430 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.729 -1.616 1.462 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.500 -2.447 2.016 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.997 0.529 1.138 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.140 -1.306 1.251 0.00 0.00 +0.091 C BRANCH 6 7 ATOM 7 C LIG 1 -3.921 -2.562 0.816 0.00 0.00 +0.058 C BRANCH 7 8 ATOM 8 C LIG 1 -3.568 -3.018 -0.583 0.00 0.00 -0.046 A ATOM 9 C LIG 1 -4.284 -2.534 -1.687 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.948 -2.939 -2.980 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -2.891 -3.824 -3.182 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.168 -4.305 -2.092 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -2.504 -3.904 -0.798 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.737 -0.682 2.544 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 N LIG 1 -5.053 -0.049 2.426 0.00 0.00 -0.304 NA ATOM 16 H LIG 1 -5.735 -0.715 2.069 0.00 0.00 +0.123 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.081 1.184 1.590 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 C LIG 1 -4.284 2.319 2.273 0.00 0.00 +0.228 C ATOM 19 O LIG 1 -4.727 3.053 3.154 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -2.991 2.475 1.849 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -2.439 3.144 2.368 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -2.468 1.716 1.414 0.00 0.00 +0.145 HD ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 -6.552 1.621 1.413 0.00 0.00 +0.063 C BRANCH 23 24 ATOM 24 C LIG 1 -6.734 2.653 0.322 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -6.782 2.268 -1.024 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -6.940 3.224 -2.029 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.050 4.573 -1.698 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.000 4.967 -0.362 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.840 4.013 0.643 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 30 C LIG 1 2.186 -0.570 -0.014 0.00 0.00 +0.234 C ATOM 31 N LIG 1 1.604 -0.226 1.190 0.00 0.00 -0.302 N ATOM 32 H LIG 1 1.462 0.763 1.363 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 2.104 -1.695 -0.505 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 2.915 0.586 -0.725 0.00 0.00 +0.163 C BRANCH 34 36 ATOM 35 C LIG 1 5.193 -0.253 -1.175 0.00 0.00 +0.234 C ATOM 36 N LIG 1 3.902 -0.026 -1.615 0.00 0.00 -0.302 N ATOM 37 H LIG 1 3.526 -0.694 -2.280 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 5.619 0.175 -0.105 0.00 0.00 -0.274 OA BRANCH 35 42 ATOM 39 C LIG 1 9.526 0.303 -2.106 0.00 0.00 +0.109 C ATOM 40 C LIG 1 8.054 0.166 -2.395 0.00 0.00 +0.213 C ATOM 41 N LIG 1 7.442 -0.978 -1.942 0.00 0.00 -0.290 N ATOM 42 C LIG 1 6.006 -1.171 -2.110 0.00 0.00 +0.162 C ATOM 43 C LIG 1 5.758 -2.633 -1.713 0.00 0.00 +0.033 C ATOM 44 C LIG 1 7.140 -3.277 -1.750 0.00 0.00 +0.021 C ATOM 45 C LIG 1 8.069 -2.143 -1.353 0.00 0.00 +0.108 C ATOM 46 O LIG 1 7.446 1.034 -3.022 0.00 0.00 -0.276 OA ENDBRANCH 35 42 ENDBRANCH 34 36 BRANCH 34 47 ATOM 47 C LIG 1 1.887 1.427 -1.500 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 2.338 2.854 -1.722 0.00 0.00 -0.045 A ATOM 49 C LIG 1 3.446 3.143 -2.530 0.00 0.00 +0.004 A ATOM 50 C LIG 1 3.861 4.463 -2.721 0.00 0.00 +0.000 A ATOM 51 C LIG 1 3.172 5.508 -2.109 0.00 0.00 +0.000 A ATOM 52 C LIG 1 2.066 5.234 -1.307 0.00 0.00 +0.000 A ATOM 53 C LIG 1 1.649 3.915 -1.115 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 30 34 ENDBRANCH 1 31 BRANCH 1 54 ATOM 54 C LIG 1 0.803 -1.066 3.367 0.00 0.00 +0.088 C BRANCH 54 55 ATOM 55 C LIG 1 0.034 -2.098 4.128 0.00 0.00 +0.061 A ATOM 56 N LIG 1 -0.680 -3.098 3.500 0.00 0.00 -0.241 NA ATOM 57 C LIG 1 -1.206 -3.817 4.467 0.00 0.00 +0.196 A ATOM 58 N LIG 1 -0.878 -3.320 5.696 0.00 0.00 -0.351 N ATOM 59 H LIG 1 -1.155 -3.707 6.587 0.00 0.00 +0.166 HD ATOM 60 C LIG 1 -0.096 -2.217 5.496 0.00 0.00 +0.107 A ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 18