REMARK Name = BDB050646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.644 0.162 1.095 0.00 0.00 +0.267 C ATOM 2 N LIG 1 -0.356 0.727 1.244 0.00 0.00 -0.292 N ATOM 3 O LIG 1 -2.643 0.771 1.487 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 12 ATOM 4 C LIG 1 -2.971 -1.605 -0.191 0.00 0.00 +0.051 A ATOM 5 N LIG 1 -2.676 -2.870 -0.629 0.00 0.00 -0.331 N ATOM 6 C LIG 1 -3.551 -3.793 -1.329 0.00 0.00 +0.123 C ATOM 7 C LIG 1 -2.802 -4.987 -1.922 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -1.792 -5.548 -0.921 0.00 0.00 +0.009 C ATOM 9 C LIG 1 -0.759 -4.484 -0.546 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -1.400 -3.176 -0.230 0.00 0.00 +0.111 A ATOM 11 N LIG 1 -0.857 -2.167 0.411 0.00 0.00 -0.227 NA ATOM 12 C LIG 1 -1.811 -1.158 0.442 0.00 0.00 +0.147 A BRANCH 4 13 ATOM 13 C LIG 1 -4.290 -0.927 -0.394 0.00 0.00 +0.056 C BRANCH 13 14 ATOM 14 C LIG 1 -4.205 0.125 -1.503 0.00 0.00 +0.008 C BRANCH 14 15 ATOM 15 C LIG 1 -5.511 0.892 -1.712 0.00 0.00 +0.028 C BRANCH 15 16 ATOM 16 C LIG 1 -5.888 1.784 -0.530 0.00 0.00 +0.159 C BRANCH 16 18 ATOM 17 C LIG 1 -6.816 3.754 -1.477 0.00 0.00 +0.193 C ATOM 18 O LIG 1 -7.078 2.518 -0.825 0.00 0.00 -0.383 OA ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 4 13 ENDBRANCH 1 12 BRANCH 2 19 ATOM 19 C LIG 1 0.895 0.042 0.838 0.00 0.00 +0.091 C ATOM 20 C LIG 1 2.042 0.978 0.395 0.00 0.00 +0.037 C ATOM 21 C LIG 1 3.371 0.205 0.384 0.00 0.00 +0.091 C ATOM 22 C LIG 1 3.705 -0.255 1.816 0.00 0.00 +0.093 C ATOM 23 N LIG 1 2.535 -0.474 2.676 0.00 0.00 -0.313 NA ATOM 24 H LIG 1 2.766 -1.125 3.425 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 1.382 -0.970 1.917 0.00 0.00 +0.103 C BRANCH 21 26 ATOM 26 C LIG 1 4.504 1.059 -0.186 0.00 0.00 +0.220 C ATOM 27 N LIG 1 5.718 0.446 -0.457 0.00 0.00 -0.297 N ATOM 28 C LIG 1 6.831 1.278 -0.926 0.00 0.00 +0.136 C ATOM 29 C LIG 1 8.180 0.616 -0.632 0.00 0.00 +0.179 C ATOM 30 O LIG 1 8.324 -0.689 -1.212 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 7.083 -1.365 -1.446 0.00 0.00 +0.179 C ATOM 32 C LIG 1 5.989 -0.995 -0.437 0.00 0.00 +0.136 C ATOM 33 O LIG 1 4.348 2.265 -0.387 0.00 0.00 -0.275 OA ENDBRANCH 21 26 ENDBRANCH 2 19 BRANCH 2 34 ATOM 34 C LIG 1 -0.261 1.927 2.085 0.00 0.00 +0.111 C BRANCH 34 35 ATOM 35 C LIG 1 -0.277 3.253 1.292 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -1.627 3.537 0.631 0.00 0.00 +0.009 C ATOM 37 C LIG 1 0.093 4.410 2.224 0.00 0.00 +0.009 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 10