REMARK Name = BDB043693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.058 -1.233 0.485 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.397 -1.321 0.562 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.286 -2.325 0.656 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.302 -0.540 0.280 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.390 0.627 -0.103 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.787 -0.862 0.351 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.079 -0.876 -1.166 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.162 0.115 -1.639 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.686 1.577 -1.566 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.736 2.547 -2.108 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.188 2.173 -3.517 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.669 0.726 -3.580 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.595 -0.232 -3.075 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.685 -1.767 1.256 0.00 0.00 +0.146 C BRANCH 14 19 ATOM 15 C LIG 1 -8.367 -2.356 -0.541 0.00 0.00 +0.132 C ATOM 16 N LIG 1 -7.455 -2.069 0.550 0.00 0.00 -0.304 N ATOM 17 C LIG 1 -6.083 -2.062 0.329 0.00 0.00 +0.221 C ATOM 18 O LIG 1 -5.585 -2.518 -0.699 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -5.202 -1.489 1.447 0.00 0.00 +0.105 C ATOM 20 C LIG 1 -5.498 -0.018 1.817 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -6.881 0.545 1.482 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -8.074 -0.209 2.061 0.00 0.00 +0.019 C ATOM 23 C LIG 1 -8.043 -1.712 1.833 0.00 0.00 +0.107 C ENDBRANCH 14 19 BRANCH 14 24 ATOM 24 O LIG 1 -3.463 -3.152 0.916 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -3.954 -3.308 0.082 0.00 0.00 +0.210 HD ENDBRANCH 14 24 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 2.080 -0.415 -0.165 0.00 0.00 -0.302 N ATOM 27 H LIG 1 1.858 0.573 -0.242 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 3.365 -0.864 -0.329 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.691 -2.024 -0.096 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 4.357 0.201 -0.817 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 5.696 -0.267 -0.495 0.00 0.00 -0.269 N ATOM 32 H LIG 1 6.057 -1.078 -0.981 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 6.234 -0.089 0.743 0.00 0.00 +0.401 C ATOM 34 O LIG 1 5.745 0.588 1.638 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 7.381 -0.792 0.804 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 8.325 -0.621 1.895 0.00 0.00 +0.107 C ATOM 37 C LIG 1 8.898 0.803 1.874 0.00 0.00 +0.055 C ATOM 38 C LIG 1 9.451 -1.617 1.571 0.00 0.00 +0.055 C ATOM 39 C LIG 1 7.722 -0.980 3.259 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 4.164 0.434 -2.321 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 4.978 1.601 -2.832 0.00 0.00 -0.045 A ATOM 42 C LIG 1 4.539 2.916 -2.623 0.00 0.00 +0.004 A ATOM 43 C LIG 1 5.311 3.997 -3.055 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.521 3.770 -3.711 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.965 2.466 -3.927 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.197 1.385 -3.488 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 1.352 -1.483 1.979 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 1.598 -0.233 2.764 0.00 0.00 +0.038 A ATOM 49 N LIG 1 2.845 0.322 2.944 0.00 0.00 -0.348 N ATOM 50 H LIG 1 3.732 -0.001 2.570 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 2.689 1.441 3.718 0.00 0.00 +0.196 A ATOM 52 N LIG 1 1.427 1.635 4.034 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 0.739 0.613 3.433 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 16