REMARK Name = BDB000328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.496 4.006 -0.759 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -2.493 3.402 -1.679 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -3.344 4.519 -2.320 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -4.067 5.364 -1.371 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -4.173 6.296 -1.774 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -3.387 5.478 -0.070 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -1.878 5.189 -0.090 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.121 5.966 0.492 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 2.317 2.110 -0.115 0.00 0.00 +0.121 A ATOM 10 C LIG 1 1.493 1.714 -1.162 0.00 0.00 +0.047 A ATOM 11 C LIG 1 0.251 2.332 -1.377 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -0.207 3.378 -0.560 0.00 0.00 +0.037 A ATOM 13 C LIG 1 0.644 3.755 0.492 0.00 0.00 +0.027 A ATOM 14 C LIG 1 1.888 3.138 0.713 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 3.492 1.423 -0.012 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 4.309 1.704 1.123 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 5.510 0.764 1.104 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 5.087 -0.702 1.176 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 6.205 -1.566 1.377 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 6.996 -1.750 0.197 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 9.012 -3.047 -0.608 0.00 0.00 +0.125 A ATOM 22 C LIG 1 8.020 -2.852 0.375 0.00 0.00 +0.020 A ATOM 23 C LIG 1 7.987 -3.709 1.488 0.00 0.00 +0.009 A ATOM 24 C LIG 1 8.925 -4.730 1.633 0.00 0.00 +0.001 A ATOM 25 C LIG 1 9.906 -4.911 0.664 0.00 0.00 +0.004 A ATOM 26 C LIG 1 9.950 -4.075 -0.454 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 9.992 -2.309 -2.655 0.00 0.00 +0.277 C ATOM 28 O LIG 1 8.968 -2.187 -1.676 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 -3.375 2.333 -0.999 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -2.593 1.150 -0.796 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.134 0.179 0.002 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -4.491 0.051 0.320 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -4.984 -1.006 1.111 0.00 0.00 +0.036 A ATOM 34 N LIG 1 -6.346 -1.153 1.405 0.00 0.00 -0.326 N ATOM 35 C LIG 1 -6.761 -2.370 2.115 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -5.777 -2.727 3.212 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -4.428 -3.011 2.577 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -4.024 -1.892 1.651 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -2.663 -1.776 1.319 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -2.225 -0.751 0.488 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 41 C LIG 1 -7.393 -0.517 0.576 0.00 0.00 +0.146 C BRANCH 41 42 ATOM 42 C LIG 1 -7.826 -1.368 -0.633 0.00 0.00 +0.251 C BRANCH 42 43 ATOM 43 O LIG 1 -6.749 -1.718 -1.516 0.00 0.00 -0.463 OA BRANCH 43 44 ATOM 44 C LIG 1 -6.301 -0.725 -2.326 0.00 0.00 +0.304 C ATOM 45 O LIG 1 -6.757 0.409 -2.378 0.00 0.00 -0.251 OA ATOM 46 C LIG 1 -5.167 -1.220 -3.171 0.00 0.00 +0.136 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 16