REMARK Name = BDB024931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.593 -1.176 -1.499 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.447 -1.823 -0.994 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.589 -3.284 -0.853 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.501 -3.637 0.336 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.253 -4.016 -0.768 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.416 -3.444 0.356 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.257 -1.962 0.169 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.107 -1.316 0.679 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.062 -1.857 1.388 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -0.785 -0.866 1.612 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -0.289 0.323 1.106 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.903 0.041 0.470 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.800 0.806 -0.273 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.947 0.162 -0.760 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.235 -1.191 -0.517 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.518 -1.779 -2.043 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.953 1.621 1.156 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.502 2.040 -0.212 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.450 3.238 -0.077 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.997 4.241 1.003 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.505 4.135 1.310 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.122 2.739 1.816 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.597 3.898 -1.437 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.996 4.902 -1.792 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.460 3.240 -2.252 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.825 2.415 -1.874 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.826 0.805 -1.777 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.647 0.167 -1.284 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.099 -1.038 2.339 0.00 0.00 +0.210 C BRANCH 29 30 ATOM 30 C LIG 1 -3.336 -0.675 1.541 0.00 0.00 -0.008 A ATOM 31 C LIG 1 -3.506 -1.094 0.210 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -4.638 -0.734 -0.528 0.00 0.00 +0.120 A ATOM 33 C LIG 1 -5.626 0.049 0.070 0.00 0.00 +0.045 A ATOM 34 C LIG 1 -5.486 0.455 1.399 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.353 0.093 2.130 0.00 0.00 +0.007 A BRANCH 32 36 ATOM 36 O LIG 1 -4.648 -1.178 -1.821 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -5.902 -1.145 -2.496 0.00 0.00 +0.277 C ENDBRANCH 32 36 ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 O LIG 1 -2.212 -2.415 2.706 0.00 0.00 -0.379 OA ATOM 39 H LIG 1 -1.363 -2.825 2.441 0.00 0.00 +0.211 HD ENDBRANCH 29 38 ENDBRANCH 10 29 TORSDOF 8