REMARK Name = BDB033875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.627 -1.457 -0.394 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.552 -1.636 -1.088 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.839 -2.593 -1.262 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.881 -0.434 0.241 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.646 -0.673 -0.952 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.457 -1.096 0.294 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.974 -0.052 1.021 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -2.955 0.881 0.631 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.622 -2.279 0.594 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -3.846 -0.265 2.156 0.00 0.00 +0.155 C BRANCH 10 11 ATOM 11 C LIG 1 -3.651 0.802 3.221 0.00 0.00 -0.021 A ATOM 12 C LIG 1 -3.279 0.418 4.522 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -3.078 1.374 5.522 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -3.243 2.728 5.236 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -3.603 3.129 3.952 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.807 2.175 2.952 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -5.283 -0.177 1.742 0.00 0.00 +0.107 A ATOM 18 N LIG 1 -5.693 0.616 0.691 0.00 0.00 -0.132 NA ATOM 19 N LIG 1 -7.004 0.485 0.552 0.00 0.00 -0.065 NA ATOM 20 N LIG 1 -7.429 -0.352 1.514 0.00 0.00 -0.250 N ATOM 21 C LIG 1 -6.392 -0.811 2.268 0.00 0.00 +0.135 A BRANCH 20 22 ATOM 22 C LIG 1 -8.831 -0.674 1.640 0.00 0.00 +0.160 C BRANCH 22 23 ATOM 23 C LIG 1 -9.686 0.502 2.126 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 N LIG 1 -9.411 0.938 3.499 0.00 0.00 -0.328 NA ATOM 25 H LIG 1 -8.466 1.322 3.559 0.00 0.00 +0.118 HD ATOM 26 H LIG 1 -9.452 0.153 4.147 0.00 0.00 +0.118 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.505 -0.705 -2.223 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -3.666 0.292 -2.273 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -3.228 1.756 -2.234 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -4.437 2.691 -2.261 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -3.991 4.080 -2.204 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -4.806 4.692 -2.230 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -3.444 4.301 -3.035 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 1.594 -2.660 -0.442 0.00 0.00 +0.162 C BRANCH 34 35 ATOM 35 C LIG 1 1.074 -3.811 0.432 0.00 0.00 +0.018 C ATOM 36 C LIG 1 0.972 -3.519 1.930 0.00 0.00 +0.006 C ATOM 37 C LIG 1 0.812 -4.900 2.560 0.00 0.00 +0.000 C ATOM 38 C LIG 1 1.458 -5.888 1.586 0.00 0.00 +0.000 C ATOM 39 C LIG 1 1.960 -5.057 0.408 0.00 0.00 +0.006 C ENDBRANCH 34 35 BRANCH 34 41 ATOM 40 C LIG 1 3.854 -1.802 -0.968 0.00 0.00 +0.234 C ATOM 41 N LIG 1 2.916 -2.189 -0.031 0.00 0.00 -0.302 N ATOM 42 H LIG 1 2.940 -1.712 0.864 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 3.708 -1.992 -2.175 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C LIG 1 5.120 -1.144 -0.382 0.00 0.00 +0.163 C BRANCH 44 46 ATOM 45 C LIG 1 7.489 -1.003 -1.115 0.00 0.00 +0.213 C ATOM 46 N LIG 1 6.158 -1.157 -1.407 0.00 0.00 -0.304 N ATOM 47 H LIG 1 5.840 -1.169 -2.371 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 7.913 -0.900 0.032 0.00 0.00 -0.276 OA BRANCH 45 50 ATOM 49 C LIG 1 9.833 -0.788 -2.010 0.00 0.00 +0.013 C ATOM 50 C LIG 1 8.365 -0.957 -2.351 0.00 0.00 +0.092 C ENDBRANCH 45 50 ENDBRANCH 44 46 BRANCH 44 51 ATOM 51 C LIG 1 4.845 0.261 0.190 0.00 0.00 +0.067 C BRANCH 51 52 ATOM 52 C LIG 1 4.653 1.345 -0.849 0.00 0.00 -0.045 A ATOM 53 C LIG 1 5.733 2.163 -1.218 0.00 0.00 +0.012 A ATOM 54 C LIG 1 5.592 3.162 -2.196 0.00 0.00 -0.018 A ATOM 55 C LIG 1 4.338 3.345 -2.820 0.00 0.00 -0.018 A ATOM 56 C LIG 1 4.196 4.342 -3.799 0.00 0.00 +0.008 A ATOM 57 C LIG 1 5.278 5.148 -4.157 0.00 0.00 +0.001 A ATOM 58 C LIG 1 6.514 4.967 -3.542 0.00 0.00 +0.001 A ATOM 59 C LIG 1 3.261 2.527 -2.446 0.00 0.00 +0.009 A ATOM 60 C LIG 1 6.671 3.980 -2.568 0.00 0.00 +0.008 A ATOM 61 C LIG 1 3.417 1.538 -1.471 0.00 0.00 +0.004 A ENDBRANCH 51 52 ENDBRANCH 44 51 ENDBRANCH 40 44 ENDBRANCH 34 41 ENDBRANCH 1 34 TORSDOF 21