REMARK Name = BDB047230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.447 -2.299 -2.422 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -1.734 -1.575 -2.553 0.00 0.00 +0.133 C ATOM 3 C LIG 1 -2.389 -1.746 -3.955 0.00 0.00 +0.107 C ATOM 4 N LIG 1 -1.800 -2.792 -4.798 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 -0.930 -2.438 -5.200 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.464 -3.959 -3.968 0.00 0.00 +0.178 C ATOM 7 C LIG 1 -0.388 -3.614 -2.929 0.00 0.00 +0.234 C ATOM 8 O LIG 1 0.414 -4.482 -2.585 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 2.688 -0.675 0.025 0.00 0.00 +0.121 A ATOM 10 C LIG 1 1.418 -0.109 0.032 0.00 0.00 +0.047 A ATOM 11 C LIG 1 0.390 -0.636 -0.763 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.601 -1.749 -1.593 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.898 -2.283 -1.607 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.928 -1.761 -0.807 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 3.595 -0.073 0.849 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 4.836 -0.749 1.045 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 5.650 0.005 2.092 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 6.043 1.401 1.611 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 6.786 2.101 2.611 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 8.184 1.787 2.624 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 10.017 1.865 0.857 0.00 0.00 +0.125 A ATOM 22 C LIG 1 8.946 2.493 1.522 0.00 0.00 +0.020 A ATOM 23 C LIG 1 8.614 3.818 1.189 0.00 0.00 +0.009 A ATOM 24 C LIG 1 9.310 4.501 0.196 0.00 0.00 +0.001 A ATOM 25 C LIG 1 10.356 3.872 -0.470 0.00 0.00 +0.004 A ATOM 26 C LIG 1 10.710 2.561 -0.141 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 11.367 -0.085 0.591 0.00 0.00 +0.277 C ATOM 28 O LIG 1 10.305 0.586 1.256 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 -2.717 -1.992 -1.436 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 -3.827 -1.092 -1.436 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.783 -1.283 -0.475 0.00 0.00 +0.122 A ATOM 32 C LIG 1 -5.870 -0.401 -0.548 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -6.947 -0.445 0.356 0.00 0.00 +0.036 A ATOM 34 N LIG 1 -8.029 0.438 0.286 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -9.214 0.119 1.089 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -8.810 -0.286 2.494 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -7.957 -1.539 2.421 0.00 0.00 +0.038 C ATOM 38 C LIG 1 -6.868 -1.409 1.386 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -5.787 -2.306 1.453 0.00 0.00 +0.009 A ATOM 40 C LIG 1 -4.750 -2.245 0.526 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 41 C LIG 1 -8.257 1.288 -0.889 0.00 0.00 +0.107 C BRANCH 41 42 ATOM 42 C LIG 1 -7.540 2.630 -0.751 0.00 0.00 +0.047 C BRANCH 42 43 ATOM 43 C LIG 1 -8.088 3.468 0.396 0.00 0.00 +0.157 C BRANCH 43 44 ATOM 44 O LIG 1 -7.451 4.742 0.405 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 -6.511 4.588 0.604 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 16