REMARK Name = BDB046315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.458 -2.792 0.748 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.810 -4.083 1.363 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -1.456 -3.918 2.135 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.368 -4.605 0.681 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.684 -2.126 0.056 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -2.319 -3.052 -0.836 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.675 -3.261 -1.536 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.736 -1.653 1.077 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.847 -0.791 0.428 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -3.244 0.522 -0.086 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -3.936 1.101 -1.123 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -4.840 0.730 -1.385 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -2.219 1.013 0.382 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -3.511 2.345 -1.736 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 -3.894 3.591 -0.928 0.00 0.00 +0.054 C BRANCH 15 16 ATOM 16 C LIG 1 -5.384 3.789 -0.762 0.00 0.00 -0.046 A ATOM 17 C LIG 1 -6.223 3.940 -1.875 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -7.597 4.122 -1.707 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.145 4.167 -0.427 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.319 4.035 0.687 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.946 3.851 0.521 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 22 C LIG 1 -5.022 -0.572 1.423 0.00 0.00 -0.005 C ATOM 23 C LIG 1 -4.681 0.372 2.580 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -6.307 -0.107 0.731 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 0.687 -3.022 -0.266 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 2.065 -3.383 0.361 0.00 0.00 -0.003 C BRANCH 26 27 ATOM 27 C LIG 1 3.107 -3.827 -0.723 0.00 0.00 -0.014 C ATOM 28 C LIG 1 2.575 -4.935 -1.645 0.00 0.00 +0.007 C ATOM 29 C LIG 1 4.412 -4.335 -0.091 0.00 0.00 +0.007 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 2.595 -2.253 1.296 0.00 0.00 +0.039 C BRANCH 30 35 ATOM 31 C LIG 1 4.080 0.711 -0.631 0.00 0.00 +0.162 A ATOM 32 C LIG 1 3.054 1.668 -0.505 0.00 0.00 +0.162 A ATOM 33 C LIG 1 1.905 1.351 0.222 0.00 0.00 +0.049 A ATOM 34 C LIG 1 1.766 0.092 0.811 0.00 0.00 +0.007 A ATOM 35 C LIG 1 2.762 -0.881 0.674 0.00 0.00 -0.043 A ATOM 36 C LIG 1 3.924 -0.550 -0.040 0.00 0.00 +0.053 A BRANCH 32 37 ATOM 37 O LIG 1 3.279 2.881 -1.110 0.00 0.00 -0.491 OA ATOM 38 C LIG 1 2.205 3.812 -1.122 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 31 39 ATOM 39 O LIG 1 5.181 1.109 -1.347 0.00 0.00 -0.488 OA BRANCH 39 40 ATOM 40 C LIG 1 6.287 0.225 -1.505 0.00 0.00 +0.231 C BRANCH 40 41 ATOM 41 C LIG 1 7.222 0.258 -0.300 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C LIG 1 7.723 1.669 -0.003 0.00 0.00 +0.163 C BRANCH 42 44 ATOM 43 C LIG 1 8.127 1.648 2.339 0.00 0.00 +0.193 C ATOM 44 O LIG 1 8.703 1.650 1.038 0.00 0.00 -0.383 OA ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 30 35 ENDBRANCH 26 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 21