REMARK Name = BDB042962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.690 1.600 1.828 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.320 1.399 2.033 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -0.708 2.114 3.006 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.478 2.946 3.725 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -2.801 3.136 3.565 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.427 2.440 2.600 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.531 0.525 1.327 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.927 0.566 1.456 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.417 -0.350 0.331 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.995 0.386 -0.908 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.336 0.280 -0.265 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.844 -0.933 0.448 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.260 -1.301 0.067 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.965 -0.415 0.301 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.400 -0.042 -1.240 0.00 0.00 +0.060 C BRANCH 15 16 ATOM 16 C LIG 1 4.804 1.183 -2.133 0.00 0.00 +0.000 C ATOM 17 C LIG 1 3.979 1.247 -3.426 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.725 2.549 -1.435 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.646 -0.658 -0.538 0.00 0.00 +0.034 C BRANCH 19 20 ATOM 20 C LIG 1 6.333 0.229 0.505 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 N LIG 1 7.437 -0.460 1.184 0.00 0.00 -0.314 NA ATOM 22 H LIG 1 8.043 0.235 1.618 0.00 0.00 +0.122 HD BRANCH 21 23 ATOM 23 C LIG 1 6.965 -1.394 2.220 0.00 0.00 +0.108 C BRANCH 23 24 ATOM 24 C LIG 1 8.133 -2.008 3.009 0.00 0.00 +0.171 C BRANCH 24 25 ATOM 25 O LIG 1 8.849 -2.946 2.213 0.00 0.00 -0.394 OA ATOM 26 H LIG 1 9.648 -3.192 2.708 0.00 0.00 +0.209 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 -3.376 0.901 0.864 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 -4.554 0.802 -1.178 0.00 0.00 +0.082 A ATOM 29 C LIG 1 -3.901 1.586 -0.211 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -3.810 2.968 -0.419 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -4.363 3.542 -1.569 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -4.991 2.740 -2.515 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -5.504 3.300 -3.617 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -5.086 1.368 -2.339 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 -5.655 -1.257 -0.343 0.00 0.00 -0.295 N ATOM 36 C LIG 1 -4.593 -0.662 -1.037 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -3.666 -1.282 -1.555 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.584 -2.718 -0.139 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -6.937 -3.425 -0.223 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -4.874 -3.045 1.178 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 -7.889 -0.160 -0.469 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -6.674 -0.484 0.386 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 14