REMARK Name = BDB053976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.900 -4.386 -1.309 0.00 0.00 +0.220 A ATOM 2 N LIG 1 -1.012 -3.458 -0.932 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 0.287 -3.687 -1.192 0.00 0.00 +0.092 A ATOM 4 C LIG 1 0.736 -4.821 -1.823 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.239 -5.726 -2.155 0.00 0.00 +0.116 A ATOM 6 N LIG 1 -1.549 -5.536 -1.905 0.00 0.00 -0.223 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.190 -2.612 -0.777 0.00 0.00 +0.068 A ATOM 8 N LIG 1 1.060 -1.879 0.396 0.00 0.00 -0.345 N ATOM 9 C LIG 1 0.100 -2.133 1.454 0.00 0.00 +0.149 C ATOM 10 C LIG 1 2.021 -0.901 0.424 0.00 0.00 +0.033 A ATOM 11 C LIG 1 2.228 0.136 1.462 0.00 0.00 +0.073 C ATOM 12 C LIG 1 2.990 1.304 0.813 0.00 0.00 +0.126 C ATOM 13 N LIG 1 4.127 0.891 -0.032 0.00 0.00 -0.203 N ATOM 14 C LIG 1 3.974 -0.157 -0.948 0.00 0.00 +0.257 C ATOM 15 O LIG 1 4.693 -0.374 -1.917 0.00 0.00 -0.269 OA ATOM 16 C LIG 1 5.212 1.734 -0.187 0.00 0.00 +0.410 C ATOM 17 O LIG 1 6.311 1.404 -0.612 0.00 0.00 -0.226 OA ATOM 18 C LIG 1 2.826 -1.028 -0.687 0.00 0.00 +0.059 A ATOM 19 C LIG 1 2.309 -2.113 -1.434 0.00 0.00 +0.042 A BRANCH 16 20 ATOM 20 O LIG 1 4.945 2.990 0.279 0.00 0.00 -0.444 OA BRANCH 20 21 ATOM 21 C LIG 1 5.950 4.037 0.239 0.00 0.00 +0.107 C ATOM 22 C LIG 1 6.372 4.355 -1.200 0.00 0.00 +0.055 C ATOM 23 C LIG 1 5.243 5.270 0.824 0.00 0.00 +0.055 C ATOM 24 C LIG 1 7.149 3.696 1.131 0.00 0.00 +0.055 C ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 N LIG 1 -3.260 -4.220 -1.074 0.00 0.00 -0.281 N ATOM 26 H LIG 1 -3.771 -5.046 -1.355 0.00 0.00 +0.155 HD BRANCH 25 29 ATOM 27 C LIG 1 -4.288 -0.780 0.075 0.00 0.00 +0.032 A ATOM 28 C LIG 1 -3.528 -1.853 -0.422 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -4.047 -3.144 -0.624 0.00 0.00 +0.078 A ATOM 30 C LIG 1 -5.402 -3.376 -0.315 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -6.184 -2.330 0.177 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -5.627 -1.058 0.369 0.00 0.00 +0.027 A BRANCH 27 37 ATOM 33 C LIG 1 -1.187 3.533 1.205 0.00 0.00 +0.105 C ATOM 34 N LIG 1 -2.508 3.179 0.697 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 -2.428 2.430 -0.576 0.00 0.00 +0.103 C ATOM 36 C LIG 1 -2.516 0.891 -0.454 0.00 0.00 +0.120 C ATOM 37 N LIG 1 -3.735 0.475 0.264 0.00 0.00 -0.327 N ATOM 38 C LIG 1 -4.357 1.487 1.133 0.00 0.00 +0.120 C ATOM 39 C LIG 1 -3.278 2.430 1.714 0.00 0.00 +0.103 C ENDBRANCH 27 37 BRANCH 30 40 ATOM 40 O LIG 1 -5.837 -4.658 -0.538 0.00 0.00 -0.404 OA BRANCH 40 41 ATOM 41 C LIG 1 -7.191 -4.959 -0.254 0.00 0.00 +0.575 C ATOM 42 F LIG 1 -7.471 -4.769 1.053 0.00 0.00 -0.133 F ATOM 43 F LIG 1 -8.027 -4.215 -1.010 0.00 0.00 -0.133 F ATOM 44 F LIG 1 -7.413 -6.261 -0.544 0.00 0.00 -0.133 F ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 8