REMARK Name = BDB004279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.996 0.383 0.383 0.00 0.00 +0.004 C ATOM 2 C LIG 1 0.516 -1.078 0.200 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -0.960 -0.623 0.354 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -1.860 -1.081 -0.796 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.191 -0.325 -0.734 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -3.667 -0.171 0.656 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.113 -1.118 1.625 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -1.588 -0.944 1.723 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.468 0.845 0.198 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.045 0.103 0.696 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.995 -0.784 1.211 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.365 -0.501 1.138 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.832 0.693 0.571 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.880 1.605 0.099 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.516 1.308 0.154 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.321 1.016 0.419 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.946 0.574 -0.931 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.236 -0.929 -0.871 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.198 -1.252 0.139 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.025 -0.628 1.345 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.792 -1.130 2.397 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.690 -0.560 3.662 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.846 0.519 3.892 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.087 1.029 2.837 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.171 0.462 1.552 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.203 1.040 -2.174 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.220 0.261 -2.801 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -7.556 0.726 -3.938 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.861 1.978 -4.463 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.829 2.769 -3.849 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.494 2.304 -2.712 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.438 -1.101 4.666 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -12.289 -0.592 5.480 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.919 0.970 -0.688 0.00 0.00 +0.088 C BRANCH 34 38 ATOM 35 N LIG 1 5.855 -0.456 0.407 0.00 0.00 -0.326 N ATOM 36 C LIG 1 5.160 -1.079 -0.750 0.00 0.00 +0.120 C ATOM 37 C LIG 1 3.639 -0.810 -0.677 0.00 0.00 +0.103 C ATOM 38 N LIG 1 3.341 0.630 -0.583 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 4.019 1.214 0.587 0.00 0.00 +0.103 C ATOM 40 C LIG 1 5.550 0.993 0.515 0.00 0.00 +0.120 C BRANCH 35 44 ATOM 41 C LIG 1 9.938 -1.230 0.427 0.00 0.00 +0.125 A ATOM 42 N LIG 1 9.450 -0.503 -0.618 0.00 0.00 -0.249 NA ATOM 43 C LIG 1 8.119 -0.261 -0.597 0.00 0.00 +0.134 A ATOM 44 C LIG 1 7.237 -0.715 0.390 0.00 0.00 +0.048 A ATOM 45 C LIG 1 7.785 -1.483 1.420 0.00 0.00 +0.027 A ATOM 46 C LIG 1 9.154 -1.746 1.448 0.00 0.00 +0.035 A BRANCH 41 49 ATOM 47 N LIG 1 12.074 -0.818 -0.615 0.00 0.00 -0.299 N ATOM 48 H LIG 1 11.437 -0.444 -1.324 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 11.421 -1.465 0.413 0.00 0.00 +0.263 C ATOM 50 O LIG 1 11.970 -2.157 1.261 0.00 0.00 -0.269 OA BRANCH 47 57 ATOM 51 O LIG 1 14.818 2.748 -0.409 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 14.601 1.549 -0.583 0.00 0.00 +0.219 C ATOM 53 N LIG 1 14.411 1.039 -1.843 0.00 0.00 -0.255 N ATOM 54 H LIG 1 14.475 1.715 -2.592 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.770 -0.135 -2.160 0.00 0.00 +0.240 C ATOM 56 O LIG 1 13.350 -0.327 -3.300 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 13.454 -1.080 -0.995 0.00 0.00 +0.160 C ATOM 58 C LIG 1 14.484 -0.861 0.114 0.00 0.00 +0.041 C ATOM 59 C LIG 1 14.461 0.588 0.575 0.00 0.00 +0.098 C ENDBRANCH 47 57 ENDBRANCH 41 49 ENDBRANCH 35 44 ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9