REMARK Name = BDB024639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.501 1.474 1.583 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.608 1.646 0.510 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.849 2.714 -0.491 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.075 2.393 -1.366 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.673 2.991 -1.442 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.358 2.910 -0.704 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.240 1.522 -0.148 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.020 0.813 -0.176 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.184 1.197 -0.706 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.014 0.191 -0.510 0.00 0.00 +0.112 A ATOM 11 N LIG 1 -0.389 -0.835 0.179 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.929 -0.459 0.375 0.00 0.00 +0.069 A ATOM 13 C LIG 1 2.033 -1.081 0.963 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.240 -0.369 0.994 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.365 0.919 0.458 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.400 0.655 2.490 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.985 -2.111 0.577 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -0.418 -3.286 -0.237 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -1.156 -4.613 0.036 0.00 0.00 +0.016 C ATOM 20 C LIG 1 -1.797 -4.649 1.437 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -0.976 -3.861 2.449 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -0.933 -2.372 2.097 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.193 -4.925 -1.050 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 O LIG 1 -3.136 -3.868 -1.163 0.00 0.00 -0.395 OA ATOM 25 H LIG 1 -3.787 -4.140 -1.832 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 27 ATOM 26 C LIG 1 7.451 2.266 2.636 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.528 2.377 1.552 0.00 0.00 -0.453 OA ENDBRANCH 1 27 BRANCH 10 28 ATOM 28 C LIG 1 -2.429 0.205 -1.008 0.00 0.00 +0.093 C BRANCH 28 29 ATOM 29 C LIG 1 -3.226 1.362 -0.379 0.00 0.00 +0.135 C BRANCH 29 30 ATOM 30 C LIG 1 -4.456 1.685 -1.216 0.00 0.00 -0.033 A ATOM 31 C LIG 1 -5.591 0.859 -1.198 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -6.707 1.174 -1.975 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.699 2.308 -2.783 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.573 3.128 -2.821 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.456 2.818 -2.044 0.00 0.00 +0.004 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -3.593 1.056 1.070 0.00 0.00 +0.313 C ATOM 37 O LIG 1 -3.421 -0.017 1.630 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.172 2.104 1.709 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -4.290 2.886 1.135 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 9