REMARK Name = BDB033678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.590 -0.090 0.895 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.488 -0.959 0.993 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.719 -2.355 1.420 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.704 -2.471 2.949 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.759 -3.326 0.741 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.326 -2.962 1.052 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.068 -1.504 0.803 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.734 -1.070 0.613 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.416 -1.819 0.617 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.407 -0.976 0.371 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -0.928 0.316 0.251 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.445 0.268 0.391 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.449 1.233 0.352 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.769 0.801 0.552 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.114 -0.543 0.777 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.585 1.065 0.487 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.733 1.517 0.050 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.675 2.482 1.245 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.705 3.617 1.094 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.873 4.092 -0.358 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.679 3.729 -1.235 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.454 2.218 -1.294 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.051 3.182 1.635 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.463 2.037 1.725 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.818 4.224 2.003 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.654 3.819 2.318 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.910 0.153 1.236 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.754 -0.682 1.312 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.858 -1.391 0.282 0.00 0.00 +0.214 C BRANCH 29 30 ATOM 30 C LIG 1 -3.559 -1.132 -1.040 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -3.023 -1.515 -2.288 0.00 0.00 +0.126 A ATOM 32 C LIG 1 -3.732 -1.236 -3.466 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -4.968 -0.591 -3.415 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -5.501 -0.230 -2.188 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -6.687 0.390 -2.139 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.818 -0.497 -1.009 0.00 0.00 +0.048 A BRANCH 31 37 ATOM 37 O LIG 1 -1.812 -2.148 -2.257 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -1.238 -2.566 -3.487 0.00 0.00 +0.277 C ENDBRANCH 31 37 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 O LIG 1 -2.930 -2.795 0.557 0.00 0.00 -0.379 OA ATOM 40 H LIG 1 -1.996 -3.087 0.584 0.00 0.00 +0.211 HD ENDBRANCH 29 39 ENDBRANCH 10 29 TORSDOF 8