REMARK Name = BDB045255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.025 0.822 1.381 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.474 -0.258 2.077 0.00 0.00 -0.295 N ATOM 3 O LIG 1 1.057 1.970 1.824 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 3.420 0.343 -1.460 0.00 0.00 +0.163 A ATOM 5 C LIG 1 2.575 0.469 -2.577 0.00 0.00 +0.162 A ATOM 6 C LIG 1 1.216 0.728 -2.370 0.00 0.00 +0.050 A ATOM 7 C LIG 1 0.712 0.834 -1.069 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.563 0.649 0.027 0.00 0.00 +0.041 A ATOM 9 C LIG 1 2.925 0.428 -0.159 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 3.172 0.337 -3.802 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 2.349 0.467 -4.953 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 4.755 0.078 -1.637 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.539 1.274 -1.517 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 6.330 1.477 -2.806 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 7.239 2.701 -2.729 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 9.021 1.830 -1.404 0.00 0.00 +0.193 C ATOM 17 O LIG 1 8.622 2.353 -2.663 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.561 -1.700 1.736 0.00 0.00 +0.070 C ATOM 19 C LIG 1 1.935 -2.276 2.076 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.129 -2.083 0.322 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.085 0.065 3.398 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -1.487 0.680 3.319 0.00 0.00 +0.042 C ATOM 23 C LIG 1 -2.580 -0.305 2.878 0.00 0.00 +0.096 C ATOM 24 C LIG 1 -3.768 -0.017 3.817 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -3.418 1.228 4.510 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -3.894 1.288 5.410 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -1.968 1.161 4.683 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 N LIG 1 -2.931 -0.119 1.481 0.00 0.00 -0.277 N ATOM 29 H LIG 1 -3.041 0.820 1.124 0.00 0.00 +0.152 HD ATOM 30 C LIG 1 -3.542 -1.092 0.753 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -3.717 -2.242 1.129 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -3.905 -0.582 -0.444 0.00 0.00 -0.446 OA BRANCH 32 33 ATOM 33 C LIG 1 -4.552 -1.498 -1.333 0.00 0.00 +0.269 C BRANCH 33 34 ATOM 34 C LIG 1 -6.047 -1.346 -1.231 0.00 0.00 -0.010 A ATOM 35 C LIG 1 -6.688 -0.236 -1.800 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -8.073 -0.093 -1.708 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.830 -1.055 -1.042 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.201 -2.152 -0.456 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.815 -2.297 -0.545 0.00 0.00 +0.007 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14