REMARK Name = BDB063612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.080 1.618 -0.739 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.830 1.438 -1.884 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.655 0.426 -2.943 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.589 0.894 -4.071 0.00 0.00 +0.033 C ATOM 5 C LIG 1 1.826 2.369 -3.780 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.832 2.418 -2.264 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.395 2.490 0.078 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.071 -0.997 -2.531 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.943 -1.064 -1.468 0.00 0.00 -0.307 N ATOM 10 H LIG 1 2.036 -0.241 -0.882 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.734 -1.982 -3.184 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.371 -2.337 -0.941 0.00 0.00 +0.104 C ATOM 13 C LIG 1 3.478 -2.215 0.070 0.00 0.00 -0.021 A ATOM 14 C LIG 1 3.277 -3.109 1.133 0.00 0.00 -0.001 A ATOM 15 C LIG 1 4.207 -3.197 2.154 0.00 0.00 +0.120 A ATOM 16 C LIG 1 5.331 -2.376 2.124 0.00 0.00 +0.046 A ATOM 17 C LIG 1 5.529 -1.481 1.061 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.019 -3.895 0.924 0.00 0.00 +0.041 C ATOM 19 C LIG 1 4.604 -1.404 0.019 0.00 0.00 +0.006 A ATOM 20 C LIG 1 1.281 -3.018 -0.094 0.00 0.00 +0.032 C BRANCH 15 21 ATOM 21 O LIG 1 4.079 -4.062 3.197 0.00 0.00 -0.506 OA ATOM 22 H LIG 1 3.291 -4.611 3.048 0.00 0.00 +0.292 HD ENDBRANCH 15 21 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 -1.132 0.693 -0.474 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 -2.501 1.379 -0.726 0.00 0.00 +0.018 C ATOM 25 C LIG 1 -2.828 2.514 0.275 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -3.733 3.604 -0.299 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -4.756 3.040 -1.272 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -4.094 2.340 -2.459 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.671 1.851 -2.175 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 -1.647 -0.868 1.406 0.00 0.00 +0.230 C ATOM 31 N LIG 1 -1.004 0.244 0.909 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -0.709 0.926 1.609 0.00 0.00 +0.150 HD ATOM 33 O LIG 1 -2.248 -1.668 0.698 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 -1.463 -1.033 2.936 0.00 0.00 +0.137 C ATOM 35 C LIG 1 -2.506 -1.998 3.495 0.00 0.00 +0.034 C BRANCH 34 37 ATOM 36 C LIG 1 -1.034 0.308 4.937 0.00 0.00 +0.101 C ATOM 37 N LIG 1 -1.526 0.312 3.564 0.00 0.00 -0.309 NA ATOM 38 H LIG 1 -2.495 0.635 3.556 0.00 0.00 +0.122 HD ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 23 31 ENDBRANCH 1 23 TORSDOF 8