REMARK Name = BDB004274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.873 0.843 1.401 0.00 0.00 +0.078 C ATOM 2 C LIG 1 1.635 1.073 2.283 0.00 0.00 +0.028 C ATOM 3 C LIG 1 0.571 0.008 2.010 0.00 0.00 +0.085 C ATOM 4 N LIG 1 0.024 0.098 0.644 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.021 0.585 -0.325 0.00 0.00 +0.085 C ATOM 6 C LIG 1 2.470 0.259 0.039 0.00 0.00 +0.028 C ENDROOT BRANCH 1 16 ATOM 7 N LIG 1 11.684 -0.296 -0.140 0.00 0.00 -0.282 N ATOM 8 C LIG 1 10.706 0.466 -0.752 0.00 0.00 +0.248 C ATOM 9 O LIG 1 10.807 1.195 -1.718 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 9.450 0.211 -0.037 0.00 0.00 +0.042 A ATOM 11 C LIG 1 9.697 -0.770 0.934 0.00 0.00 -0.018 A ATOM 12 C LIG 1 8.680 -1.230 1.755 0.00 0.00 +0.011 A ATOM 13 C LIG 1 7.425 -0.667 1.558 0.00 0.00 -0.025 A ATOM 14 C LIG 1 6.150 -0.977 2.279 0.00 0.00 +0.143 C ATOM 15 N LIG 1 5.164 -0.111 1.634 0.00 0.00 -0.293 N ATOM 16 C LIG 1 3.871 -0.088 2.101 0.00 0.00 +0.219 C ATOM 17 O LIG 1 3.525 -0.812 3.037 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 5.753 0.730 0.591 0.00 0.00 +0.143 C ATOM 19 C LIG 1 7.192 0.323 0.578 0.00 0.00 -0.025 A ATOM 20 C LIG 1 8.207 0.783 -0.246 0.00 0.00 +0.019 A ATOM 21 C LIG 1 11.128 -1.187 0.871 0.00 0.00 +0.144 C BRANCH 7 28 ATOM 22 O LIG 1 14.340 0.814 -4.385 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 13.954 0.471 -3.270 0.00 0.00 +0.219 C ATOM 24 N LIG 1 13.585 -0.826 -3.033 0.00 0.00 -0.255 N ATOM 25 H LIG 1 13.574 -1.423 -3.848 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 13.032 -1.356 -1.897 0.00 0.00 +0.240 C ATOM 27 O LIG 1 12.532 -2.482 -1.912 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 13.043 -0.486 -0.639 0.00 0.00 +0.163 C ATOM 29 C LIG 1 13.886 0.781 -0.769 0.00 0.00 +0.041 C ATOM 30 C LIG 1 13.824 1.449 -2.131 0.00 0.00 +0.098 C ENDBRANCH 7 28 ENDBRANCH 1 16 BRANCH 4 31 ATOM 31 C LIG 1 -0.678 -1.136 0.201 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -1.581 -0.882 -1.029 0.00 0.00 +0.038 C ATOM 33 C LIG 1 -2.815 -0.049 -0.680 0.00 0.00 +0.106 C ATOM 34 N LIG 1 -3.588 -0.734 0.373 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -2.812 -0.970 1.598 0.00 0.00 +0.106 C ATOM 36 C LIG 1 -1.576 -1.805 1.268 0.00 0.00 +0.038 C BRANCH 34 37 ATOM 37 C LIG 1 -4.905 -0.264 0.509 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -5.419 0.272 1.698 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -6.753 0.692 1.800 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -7.626 0.592 0.709 0.00 0.00 -0.039 A ATOM 41 C LIG 1 -7.124 0.058 -0.483 0.00 0.00 +0.006 A ATOM 42 C LIG 1 -5.793 -0.365 -0.573 0.00 0.00 +0.023 A BRANCH 40 43 ATOM 43 C LIG 1 -9.085 1.010 0.860 0.00 0.00 +0.063 C ATOM 44 C LIG 1 -10.032 -0.177 1.186 0.00 0.00 +0.068 C ATOM 45 C LIG 1 -11.469 0.360 1.240 0.00 0.00 +0.238 C ATOM 46 O LIG 1 -11.909 1.020 0.052 0.00 0.00 -0.491 OA ATOM 47 C LIG 1 -11.015 1.877 -0.527 0.00 0.00 +0.128 A ATOM 48 C LIG 1 -11.550 2.717 -1.506 0.00 0.00 +0.091 A ATOM 49 C LIG 1 -10.733 3.634 -2.154 0.00 0.00 +0.120 A ATOM 50 C LIG 1 -9.387 3.732 -1.833 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -8.851 2.884 -0.861 0.00 0.00 +0.011 A ATOM 52 C LIG 1 -9.650 1.919 -0.219 0.00 0.00 +0.003 A BRANCH 44 53 ATOM 53 C LIG 1 -9.880 -1.439 0.336 0.00 0.00 -0.040 A ATOM 54 C LIG 1 -10.482 -1.602 -0.920 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -10.290 -2.771 -1.663 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -9.489 -3.795 -1.168 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -8.879 -3.652 0.074 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -9.074 -2.487 0.819 0.00 0.00 +0.004 A ENDBRANCH 44 53 BRANCH 49 59 ATOM 59 O LIG 1 -11.299 4.436 -3.101 0.00 0.00 -0.507 OA ATOM 60 H LIG 1 -10.607 5.001 -3.480 0.00 0.00 +0.292 HD ENDBRANCH 49 59 ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 4 31 TORSDOF 7