REMARK Name = BDB035617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.303 -1.392 -1.548 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.911 -0.422 -0.743 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.436 0.502 -0.108 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.356 -0.683 -0.776 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.371 -0.003 -0.127 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.691 -0.444 -0.308 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.925 -1.575 -1.133 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.881 -2.254 -1.794 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.589 -1.781 -1.594 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.293 -2.278 -2.147 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.421 -0.877 -1.382 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -2.041 -0.751 -1.129 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.090 -1.538 -1.794 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.558 -2.485 -2.717 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.924 -2.624 -2.981 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.850 -1.822 -2.322 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.410 0.012 -0.637 0.00 0.00 +0.090 C BRANCH 17 18 ATOM 18 C LIG 1 -5.272 0.807 -1.576 0.00 0.00 +0.141 A ATOM 19 N LIG 1 -4.844 1.893 -2.299 0.00 0.00 -0.320 N ATOM 20 C LIG 1 -3.530 2.478 -2.318 0.00 0.00 +0.151 C ATOM 21 C LIG 1 -5.918 2.319 -3.017 0.00 0.00 +0.224 A ATOM 22 N LIG 1 -6.950 1.551 -2.761 0.00 0.00 -0.138 NA ATOM 23 N LIG 1 -6.545 0.598 -1.858 0.00 0.00 -0.134 NA ENDBRANCH 17 18 BRANCH 17 26 ATOM 24 C LIG 1 -5.789 -1.224 2.359 0.00 0.00 +0.119 C ATOM 25 C LIG 1 -6.114 -0.093 1.355 0.00 0.00 +0.036 C ATOM 26 C LIG 1 -5.252 -0.854 0.309 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.517 -1.491 1.521 0.00 0.00 +0.036 C BRANCH 24 28 ATOM 28 O LIG 1 -5.555 -0.821 3.724 0.00 0.00 -0.377 OA BRANCH 28 30 ATOM 29 C LIG 1 -6.294 -0.026 5.851 0.00 0.00 +0.034 C ATOM 30 C LIG 1 -6.722 -0.525 4.487 0.00 0.00 +0.157 C ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 17 26 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 4.142 -3.448 -2.671 0.00 0.00 +0.418 C ATOM 32 F LIG 1 5.461 -3.739 -2.826 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.559 -4.578 -2.186 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.641 -3.284 -3.926 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.884 0.200 0.384 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 5.625 1.561 0.850 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 4.952 1.506 1.615 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 6.785 2.405 1.180 0.00 0.00 +0.017 C ATOM 39 C LIG 1 7.605 2.744 -0.091 0.00 0.00 +0.022 C ATOM 40 C LIG 1 8.880 2.491 0.746 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.022 1.641 1.714 0.00 0.00 +0.022 C ATOM 42 C LIG 1 6.351 3.614 2.001 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 10