REMARK Name = BDB045404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.803 0.199 -0.105 0.00 0.00 -0.022 A ATOM 2 C LIG 1 0.104 1.085 -0.700 0.00 0.00 +0.006 A ATOM 3 C LIG 1 1.217 0.605 -1.399 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.453 -0.772 -1.514 0.00 0.00 -0.042 A ATOM 5 C LIG 1 0.553 -1.656 -0.903 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.557 -1.176 -0.203 0.00 0.00 +0.006 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.662 -1.325 -2.260 0.00 0.00 +0.050 C ATOM 8 C LIG 1 4.003 -0.993 -1.560 0.00 0.00 +0.140 C ATOM 9 C LIG 1 5.184 -1.438 -2.450 0.00 0.00 +0.113 C ATOM 10 N LIG 1 5.130 -0.926 -3.823 0.00 0.00 -0.313 NA ATOM 11 H LIG 1 5.178 0.093 -3.802 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 3.892 -1.347 -4.476 0.00 0.00 +0.081 C ATOM 13 C LIG 1 2.666 -0.841 -3.723 0.00 0.00 +0.026 C BRANCH 8 14 ATOM 14 O LIG 1 4.115 -1.733 -0.331 0.00 0.00 -0.370 OA BRANCH 14 15 ATOM 15 C LIG 1 3.912 -0.948 0.844 0.00 0.00 +0.195 C BRANCH 15 16 ATOM 16 C LIG 1 5.120 -0.103 1.167 0.00 0.00 -0.021 A ATOM 17 C LIG 1 6.403 -0.670 1.183 0.00 0.00 +0.014 A ATOM 18 C LIG 1 7.537 0.100 1.488 0.00 0.00 -0.018 A ATOM 19 C LIG 1 7.380 1.470 1.795 0.00 0.00 -0.018 A ATOM 20 C LIG 1 8.514 2.240 2.101 0.00 0.00 +0.008 A ATOM 21 C LIG 1 9.787 1.666 2.102 0.00 0.00 +0.001 A ATOM 22 C LIG 1 9.942 0.317 1.799 0.00 0.00 +0.001 A ATOM 23 C LIG 1 6.094 2.031 1.790 0.00 0.00 +0.009 A ATOM 24 C LIG 1 8.824 -0.462 1.494 0.00 0.00 +0.008 A ATOM 25 C LIG 1 4.975 1.252 1.482 0.00 0.00 +0.006 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 C LIG 1 -1.976 0.731 0.681 0.00 0.00 +0.195 C BRANCH 26 27 ATOM 27 O LIG 1 -3.104 -0.133 0.539 0.00 0.00 -0.375 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.231 0.342 1.272 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 -5.371 -0.648 1.088 0.00 0.00 +0.056 C BRANCH 29 30 ATOM 30 C LIG 1 -6.629 -0.191 1.815 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 O LIG 1 -7.657 -1.178 1.740 0.00 0.00 -0.375 OA BRANCH 31 32 ATOM 32 C LIG 1 -8.417 -1.140 0.531 0.00 0.00 +0.195 C BRANCH 32 36 ATOM 33 C LIG 1 -11.391 1.987 0.551 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -10.593 1.791 -0.574 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -9.627 0.783 -0.580 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -9.446 -0.035 0.544 0.00 0.00 -0.022 A ATOM 37 C LIG 1 -10.263 0.166 1.666 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -11.228 1.174 1.671 0.00 0.00 +0.000 A ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 12