REMARK Name = BDB005153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.761 1.783 0.732 0.00 0.00 -0.324 N ATOM 2 H LIG 1 -2.653 0.988 1.355 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -4.064 -1.206 -2.848 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -3.293 -0.119 -2.391 0.00 0.00 +0.088 A ATOM 5 C LIG 1 -3.443 0.264 -1.045 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -2.652 1.349 -0.603 0.00 0.00 +0.130 A ATOM 7 N LIG 1 -1.829 2.013 -1.429 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -1.767 1.582 -2.687 0.00 0.00 +0.223 A ATOM 9 C LIG 1 -4.362 -0.422 -0.205 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -5.109 -1.494 -0.670 0.00 0.00 +0.123 A ATOM 11 N LIG 1 -2.442 0.549 -3.201 0.00 0.00 -0.235 NA ATOM 12 C LIG 1 -4.956 -1.879 -1.994 0.00 0.00 +0.060 A BRANCH 3 16 ATOM 13 N LIG 1 -3.164 -1.116 -5.135 0.00 0.00 -0.325 N ATOM 14 H LIG 1 -2.601 -0.318 -4.856 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -3.128 -1.451 -6.087 0.00 0.00 +0.145 HD ATOM 16 C LIG 1 -4.004 -1.724 -4.251 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -4.690 -2.673 -4.617 0.00 0.00 -0.270 OA ENDBRANCH 3 16 BRANCH 10 18 ATOM 18 O LIG 1 -6.026 -2.216 0.037 0.00 0.00 -0.487 OA BRANCH 18 19 ATOM 19 C LIG 1 -6.083 -2.059 1.458 0.00 0.00 +0.264 C BRANCH 19 20 ATOM 20 C LIG 1 -6.931 -0.888 1.904 0.00 0.00 -0.010 A ATOM 21 C LIG 1 -6.649 -0.244 3.118 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -7.438 0.820 3.557 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.522 1.246 2.793 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.822 0.606 1.593 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.036 -0.460 1.155 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 1 6 BRANCH 1 26 ATOM 26 C LIG 1 -1.918 2.892 1.163 0.00 0.00 +0.138 C BRANCH 26 27 ATOM 27 C LIG 1 -0.667 2.372 1.833 0.00 0.00 -0.029 A ATOM 28 C LIG 1 0.496 2.129 1.084 0.00 0.00 +0.028 A ATOM 29 C LIG 1 1.652 1.611 1.684 0.00 0.00 +0.034 A ATOM 30 C LIG 1 1.638 1.339 3.052 0.00 0.00 +0.023 A ATOM 31 C LIG 1 0.485 1.570 3.808 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -0.663 2.079 3.203 0.00 0.00 +0.005 A BRANCH 29 33 ATOM 33 N LIG 1 2.772 1.409 0.851 0.00 0.00 -0.281 N ATOM 34 H LIG 1 2.640 1.653 -0.122 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 3.979 0.828 1.195 0.00 0.00 +0.248 C ATOM 36 O LIG 1 4.273 0.313 2.266 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 4.990 0.810 0.107 0.00 0.00 +0.042 A ATOM 38 C LIG 1 5.804 -0.318 -0.026 0.00 0.00 +0.056 A ATOM 39 C LIG 1 6.758 -0.365 -1.035 0.00 0.00 +0.122 A ATOM 40 N LIG 1 6.892 0.675 -1.889 0.00 0.00 -0.240 NA ATOM 41 C LIG 1 6.115 1.769 -1.730 0.00 0.00 +0.113 A ATOM 42 C LIG 1 5.154 1.890 -0.751 0.00 0.00 +0.033 A BRANCH 39 43 ATOM 43 N LIG 1 7.556 -1.468 -1.224 0.00 0.00 -0.315 N ATOM 44 C LIG 1 8.584 -1.439 -2.257 0.00 0.00 +0.106 C ATOM 45 C LIG 1 9.291 -2.778 -2.073 0.00 0.00 +0.020 C ATOM 46 C LIG 1 9.258 -2.964 -0.565 0.00 0.00 +0.020 C ATOM 47 C LIG 1 7.889 -2.412 -0.162 0.00 0.00 +0.106 C ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 29 33 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 10