REMARK Name = BDB043399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.486 -0.758 -1.042 0.00 0.00 +0.242 C ATOM 2 N LIG 1 0.037 0.011 0.018 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.335 0.976 0.035 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.090 -1.789 -1.382 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.219 -0.309 0.706 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.154 0.079 2.204 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.663 1.480 2.641 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.878 1.582 2.701 0.00 0.00 +0.003 C ATOM 9 C LIG 1 1.406 3.006 2.510 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.477 4.034 3.139 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.919 4.002 2.518 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.283 2.655 1.884 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.466 0.210 -0.091 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -2.307 -0.087 -1.483 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -1.907 -0.980 -1.561 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.791 -0.414 0.381 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -5.078 0.281 -0.151 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -6.272 -0.289 0.631 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -7.354 0.560 0.739 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -7.232 1.527 0.465 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -6.271 -1.416 1.120 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.498 0.221 1.564 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 -9.423 -0.824 0.939 0.00 0.00 +0.040 C BRANCH 23 24 ATOM 24 C LIG 1 -10.108 -0.308 -0.322 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 -11.067 -1.256 -0.856 0.00 0.00 -0.337 N ATOM 26 C LIG 1 -12.418 -1.222 -0.663 0.00 0.00 +0.199 A ATOM 27 N LIG 1 -13.017 -2.202 -1.304 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 -12.010 -2.893 -1.929 0.00 0.00 +0.130 A ATOM 29 C LIG 1 -10.788 -2.317 -1.671 0.00 0.00 +0.106 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 -5.290 0.199 -1.688 0.00 0.00 -0.005 C ATOM 31 C LIG 1 -5.476 -1.232 -2.203 0.00 0.00 +0.008 C ATOM 32 C LIG 1 -6.439 1.082 -2.190 0.00 0.00 +0.008 C ENDBRANCH 17 30 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 1.746 -0.209 -1.745 0.00 0.00 +0.205 C BRANCH 33 34 ATOM 34 O LIG 1 2.639 -1.250 -2.143 0.00 0.00 -0.355 OA BRANCH 34 35 ATOM 35 C LIG 1 3.491 -1.741 -1.092 0.00 0.00 +0.209 C BRANCH 35 36 ATOM 36 C LIG 1 4.899 -1.913 -1.707 0.00 0.00 +0.245 C ATOM 37 N LIG 1 5.969 -1.222 -1.139 0.00 0.00 -0.299 N ATOM 38 C LIG 1 5.915 -0.482 0.121 0.00 0.00 +0.110 C ATOM 39 C LIG 1 7.292 -0.287 0.743 0.00 0.00 +0.050 C ATOM 40 C LIG 1 8.274 0.396 -0.217 0.00 0.00 +0.124 C ATOM 41 C LIG 1 8.015 0.030 -1.683 0.00 0.00 +0.050 C ATOM 42 C LIG 1 7.269 -1.292 -1.808 0.00 0.00 +0.110 C ATOM 43 O LIG 1 5.067 -2.632 -2.698 0.00 0.00 -0.273 OA BRANCH 40 44 ATOM 44 O LIG 1 9.615 0.000 0.093 0.00 0.00 -0.351 OA BRANCH 44 45 ATOM 45 C LIG 1 10.169 0.691 1.206 0.00 0.00 +0.322 C BRANCH 45 46 ATOM 46 O LIG 1 11.455 0.181 1.537 0.00 0.00 -0.357 OA ATOM 47 C LIG 1 12.402 0.415 0.502 0.00 0.00 +0.196 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 2.994 -3.105 -0.589 0.00 0.00 +0.076 C BRANCH 48 49 ATOM 49 C LIG 1 3.580 -3.446 0.762 0.00 0.00 -0.044 A ATOM 50 C LIG 1 4.793 -4.142 0.855 0.00 0.00 +0.004 A ATOM 51 C LIG 1 5.365 -4.401 2.101 0.00 0.00 +0.000 A ATOM 52 C LIG 1 4.727 -3.972 3.264 0.00 0.00 +0.000 A ATOM 53 C LIG 1 3.516 -3.286 3.183 0.00 0.00 +0.000 A ATOM 54 C LIG 1 2.943 -3.022 1.938 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 55 ATOM 55 C LIG 1 1.335 0.536 -3.025 0.00 0.00 +0.041 C BRANCH 55 56 ATOM 56 C LIG 1 0.557 1.840 -2.817 0.00 0.00 +0.003 C BRANCH 56 58 ATOM 57 C LIG 1 0.575 4.222 -1.994 0.00 0.00 +0.004 C ATOM 58 C LIG 1 1.366 2.928 -2.110 0.00 0.00 -0.003 C ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 33 55 ENDBRANCH 1 33 TORSDOF 25