REMARK Name = BDB050974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.313 0.145 0.405 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.994 -0.245 0.186 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.418 -0.045 -0.708 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.820 0.119 1.529 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.084 0.751 -0.799 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 2.530 0.594 -0.606 0.00 0.00 -0.302 N ATOM 7 H LIG 1 2.980 1.335 -0.088 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.137 -0.651 -0.553 0.00 0.00 +0.231 C ATOM 9 O LIG 1 2.539 -1.696 -0.797 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 4.644 -0.599 -0.212 0.00 0.00 +0.145 C ATOM 11 N LIG 1 5.250 -1.937 -0.368 0.00 0.00 -0.301 NA ATOM 12 H LIG 1 4.958 -2.343 -1.256 0.00 0.00 +0.123 HD ATOM 13 C LIG 1 6.704 -1.850 -0.280 0.00 0.00 +0.117 C ATOM 14 C LIG 1 7.183 -1.094 0.940 0.00 0.00 -0.030 A ATOM 15 C LIG 1 6.318 -0.233 1.644 0.00 0.00 -0.041 A ATOM 16 C LIG 1 6.790 0.466 2.763 0.00 0.00 +0.004 A ATOM 17 C LIG 1 8.119 0.335 3.165 0.00 0.00 +0.000 A ATOM 18 C LIG 1 8.983 -0.498 2.458 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.519 -1.208 1.350 0.00 0.00 +0.005 A ATOM 20 C LIG 1 4.871 -0.108 1.226 0.00 0.00 +0.063 C ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 0.582 0.478 -2.232 0.00 0.00 +0.058 C BRANCH 21 23 ATOM 22 C LIG 1 0.938 -1.327 -3.937 0.00 0.00 +0.004 C ATOM 23 C LIG 1 0.545 -0.943 -2.715 0.00 0.00 -0.032 C ENDBRANCH 21 23 ENDBRANCH 5 21 ENDBRANCH 1 5 BRANCH 2 24 ATOM 24 C LIG 1 -1.849 -0.699 1.278 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 C LIG 1 -2.855 -1.838 0.907 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 O LIG 1 -4.092 -1.743 1.636 0.00 0.00 -0.387 OA ATOM 27 H LIG 1 -3.886 -1.925 2.571 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -3.201 -2.075 -0.586 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 O LIG 1 -3.939 -3.307 -0.639 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 -4.650 -3.210 0.025 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -4.064 -0.977 -1.226 0.00 0.00 +0.037 C BRANCH 31 32 ATOM 32 C LIG 1 -4.380 -1.117 -2.734 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -5.270 -2.312 -3.071 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -3.118 -1.131 -3.595 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 -2.408 0.471 2.129 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -3.385 1.457 1.449 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -2.661 2.388 0.451 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.380 3.720 0.278 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -3.434 4.503 1.590 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -3.497 3.605 2.825 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -4.161 2.269 2.515 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 2 24 TORSDOF 14