REMARK Name = BDB061667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.420 2.486 0.538 0.00 0.00 -0.300 N ATOM 2 H LIG 1 -0.364 3.498 0.475 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.695 1.694 0.402 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.634 0.466 0.466 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -4.753 1.605 2.100 0.00 0.00 +0.169 C ATOM 6 N LIG 1 -3.648 2.597 2.181 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.984 3.465 2.587 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.635 2.950 1.339 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -2.340 4.152 1.291 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -1.775 1.923 0.599 0.00 0.00 +0.197 C ATOM 11 C LIG 1 -2.288 1.569 -0.805 0.00 0.00 +0.264 C ATOM 12 O LIG 1 -2.275 0.126 -0.909 0.00 0.00 -0.459 OA ATOM 13 C LIG 1 -3.255 -0.441 -1.635 0.00 0.00 +0.340 C ATOM 14 O LIG 1 -3.937 0.134 -2.468 0.00 0.00 -0.245 OA ATOM 15 C LIG 1 -3.513 -1.852 -1.204 0.00 0.00 +0.063 A ATOM 16 C LIG 1 -3.225 -2.410 0.068 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -3.663 -3.730 0.327 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -4.345 -4.480 -0.632 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.614 -3.929 -1.876 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -2.464 -1.728 1.185 0.00 0.00 +0.105 C ATOM 21 S LIG 1 -3.466 -0.897 2.475 0.00 0.00 -0.154 S ATOM 22 C LIG 1 -4.208 -2.626 -2.156 0.00 0.00 +0.015 A ATOM 23 C LIG 1 -4.510 0.221 1.488 0.00 0.00 +0.101 C BRANCH 5 26 ATOM 24 C LIG 1 -7.629 1.099 2.740 0.00 0.00 +0.131 C ATOM 25 N LIG 1 -7.219 1.823 1.545 0.00 0.00 -0.306 N ATOM 26 C LIG 1 -5.917 2.267 1.312 0.00 0.00 +0.236 C ATOM 27 O LIG 1 -5.671 3.133 0.468 0.00 0.00 -0.274 OA ATOM 28 C LIG 1 -8.289 2.500 0.825 0.00 0.00 +0.131 C ENDBRANCH 5 26 ENDBRANCH 1 10 BRANCH 3 29 ATOM 29 C LIG 1 2.037 2.452 0.313 0.00 0.00 +0.162 C ATOM 30 N LIG 1 3.113 1.751 -0.394 0.00 0.00 -0.286 N ATOM 31 C LIG 1 2.778 1.188 -1.641 0.00 0.00 +0.247 C ATOM 32 O LIG 1 1.799 1.526 -2.299 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 4.213 2.699 -0.468 0.00 0.00 +0.109 C ATOM 34 C LIG 1 3.543 4.068 -0.637 0.00 0.00 +0.021 C ATOM 35 C LIG 1 2.065 3.854 -0.282 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 3.696 0.129 -2.148 0.00 0.00 +0.039 A ATOM 37 C LIG 1 4.481 -0.632 -1.267 0.00 0.00 +0.038 A ATOM 38 C LIG 1 5.341 -1.647 -1.730 0.00 0.00 +0.061 A ATOM 39 C LIG 1 5.381 -1.865 -3.116 0.00 0.00 +0.025 A ATOM 40 C LIG 1 4.591 -1.118 -3.999 0.00 0.00 +0.003 A ATOM 41 C LIG 1 3.744 -0.126 -3.517 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 N LIG 1 6.133 -2.404 -0.791 0.00 0.00 -0.160 N ATOM 43 C LIG 1 6.927 -3.516 -1.141 0.00 0.00 +0.240 C ATOM 44 O LIG 1 6.974 -4.082 -2.232 0.00 0.00 -0.273 OA ATOM 45 C LIG 1 7.843 -3.993 -0.039 0.00 0.00 +0.104 C ATOM 46 C LIG 1 7.112 -4.032 1.277 0.00 0.00 +0.074 C ATOM 47 C LIG 1 6.500 -2.688 1.476 0.00 0.00 +0.144 C ATOM 48 N LIG 1 6.042 -1.940 0.518 0.00 0.00 -0.170 NA BRANCH 47 49 ATOM 49 C LIG 1 6.335 -2.184 2.906 0.00 0.00 +0.353 C ATOM 50 O LIG 1 6.737 -2.799 3.871 0.00 0.00 -0.244 OA BRANCH 49 51 ATOM 51 O LIG 1 5.704 -0.998 2.932 0.00 0.00 -0.476 OA ATOM 52 H LIG 1 5.470 -0.726 2.016 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 47 49 ENDBRANCH 38 42 ENDBRANCH 31 36 ENDBRANCH 3 29 TORSDOF 7