REMARK Name = BDB048684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.104 1.599 1.910 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.221 2.942 1.821 0.00 0.00 +0.291 A ATOM 3 O LIG 1 1.166 3.437 0.958 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 1.062 4.788 1.082 0.00 0.00 +0.157 A ATOM 5 C LIG 1 0.069 5.050 2.008 0.00 0.00 +0.111 A ATOM 6 C LIG 1 -0.234 6.381 2.320 0.00 0.00 +0.031 A ATOM 7 C LIG 1 0.490 7.393 1.669 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.490 7.084 0.737 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.804 5.757 0.419 0.00 0.00 +0.048 A ATOM 10 N LIG 1 -0.456 3.871 2.469 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -0.925 1.028 2.766 0.00 0.00 +0.144 C BRANCH 11 14 ATOM 12 C LIG 1 -3.528 -0.990 0.813 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -2.398 -0.651 1.566 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -2.164 0.670 1.975 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -3.091 1.657 1.618 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -4.226 1.324 0.880 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -4.447 0.004 0.480 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 -3.602 -2.313 0.478 0.00 0.00 -0.478 OA BRANCH 18 19 ATOM 19 C LIG 1 -4.649 -2.738 -0.399 0.00 0.00 +0.281 C BRANCH 19 21 ATOM 20 C LIG 1 -5.065 -4.556 -2.152 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -4.177 -4.061 -1.021 0.00 0.00 +0.053 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 -5.945 -2.969 0.377 0.00 0.00 +0.346 C ATOM 23 O LIG 1 -6.067 -3.343 1.532 0.00 0.00 -0.247 OA BRANCH 22 24 ATOM 24 O LIG 1 -7.046 -2.722 -0.368 0.00 0.00 -0.478 OA ATOM 25 H LIG 1 -7.785 -2.908 0.250 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 1 26 ATOM 26 C LIG 1 0.948 0.710 1.121 0.00 0.00 +0.113 C BRANCH 26 27 ATOM 27 C LIG 1 2.307 0.513 1.800 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 3.137 -0.560 1.102 0.00 0.00 +0.230 C BRANCH 28 29 ATOM 29 O LIG 1 3.358 -0.169 -0.252 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 4.020 -1.055 -1.055 0.00 0.00 +0.121 A ATOM 31 C LIG 1 4.093 -0.682 -2.399 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.739 -1.496 -3.337 0.00 0.00 +0.049 A ATOM 33 C LIG 1 5.321 -2.696 -2.934 0.00 0.00 +0.120 A ATOM 34 C LIG 1 5.253 -3.065 -1.588 0.00 0.00 +0.049 A ATOM 35 C LIG 1 4.608 -2.251 -0.650 0.00 0.00 +0.049 A BRANCH 33 36 ATOM 36 O LIG 1 5.979 -3.583 -3.739 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 6.063 -3.256 -5.120 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 14