REMARK Name = BDB048422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.966 -3.053 1.079 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.926 -1.939 1.911 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.717 -1.538 2.475 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -0.537 -2.254 2.217 0.00 0.00 -0.033 A ATOM 5 C LIG 1 -0.616 -3.433 1.462 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -1.827 -3.832 0.893 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -4.162 -3.327 0.479 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.092 -3.401 -0.953 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -3.592 -2.121 -1.641 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -6.683 -1.320 -2.727 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -5.710 -0.640 -1.857 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -4.447 -0.929 -1.384 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -4.003 0.112 -0.591 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -5.013 0.965 -0.582 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -6.080 0.570 -1.347 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -5.155 2.236 0.125 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -4.236 2.586 1.124 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -4.348 3.799 1.810 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -5.385 4.677 1.507 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.311 4.344 0.521 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.197 3.131 -0.165 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 0.789 -1.721 2.720 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 1.656 -1.086 1.708 0.00 0.00 -0.284 NA BRANCH 23 24 ATOM 24 C LIG 1 2.418 -2.063 0.920 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 C LIG 1 3.630 -1.464 0.234 0.00 0.00 -0.033 A ATOM 26 C LIG 1 3.850 -1.675 -1.135 0.00 0.00 +0.008 A ATOM 27 C LIG 1 4.977 -1.138 -1.762 0.00 0.00 +0.046 A ATOM 28 C LIG 1 5.889 -0.380 -1.029 0.00 0.00 +0.128 A ATOM 29 C LIG 1 5.700 -0.189 0.340 0.00 0.00 +0.046 A ATOM 30 C LIG 1 4.573 -0.725 0.966 0.00 0.00 +0.008 A BRANCH 28 31 ATOM 31 O LIG 1 6.992 0.089 -1.706 0.00 0.00 -0.456 OA BRANCH 31 32 ATOM 32 C LIG 1 7.388 1.384 -1.461 0.00 0.00 +0.128 A ATOM 33 C LIG 1 8.754 1.604 -1.278 0.00 0.00 +0.046 A ATOM 34 C LIG 1 9.226 2.898 -1.058 0.00 0.00 +0.004 A ATOM 35 C LIG 1 8.335 3.971 -1.035 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.972 3.754 -1.241 0.00 0.00 +0.004 A ATOM 37 C LIG 1 6.497 2.461 -1.463 0.00 0.00 +0.046 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 0.968 -0.103 0.842 0.00 0.00 +0.206 C BRANCH 38 39 ATOM 39 C LIG 1 0.304 1.025 1.632 0.00 0.00 +0.319 C ATOM 40 O LIG 1 0.802 1.612 2.583 0.00 0.00 -0.250 OA BRANCH 39 41 ATOM 41 O LIG 1 -0.927 1.358 1.168 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 -1.277 0.783 0.456 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 23 38 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 14