REMARK Name = BDB056817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.960 -0.273 0.919 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.578 -0.620 0.867 0.00 0.00 +0.043 C ATOM 3 C LIG 1 -1.268 -0.261 -0.465 0.00 0.00 +0.114 C ATOM 4 N LIG 1 -2.728 -0.358 -0.312 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -3.503 0.788 -0.518 0.00 0.00 +0.246 C ATOM 6 O LIG 1 -2.989 1.866 -0.830 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -3.222 -1.558 0.362 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -2.161 -2.645 0.462 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.866 -2.136 1.111 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 -5.037 0.648 -0.377 0.00 0.00 +0.217 C ATOM 11 O LIG 1 -5.645 1.909 -0.050 0.00 0.00 -0.365 OA ATOM 12 C LIG 1 -7.072 1.806 -0.006 0.00 0.00 +0.176 C ATOM 13 C LIG 1 -7.641 1.288 -1.335 0.00 0.00 +0.109 C ATOM 14 N LIG 1 -7.068 -0.018 -1.711 0.00 0.00 -0.311 NA ATOM 15 H LIG 1 -7.337 -0.706 -1.008 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 -5.594 0.112 -1.714 0.00 0.00 +0.122 C ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 18 ATOM 17 C LIG 1 2.885 -1.765 1.979 0.00 0.00 +0.023 A ATOM 18 C LIG 1 1.683 -1.015 2.088 0.00 0.00 -0.005 A ATOM 19 C LIG 1 1.109 -0.885 3.384 0.00 0.00 +0.007 A ATOM 20 C LIG 1 1.654 -1.498 4.513 0.00 0.00 +0.003 A ATOM 21 C LIG 1 2.806 -2.254 4.388 0.00 0.00 +0.039 A ATOM 22 C LIG 1 3.408 -2.376 3.142 0.00 0.00 +0.131 A ATOM 23 F LIG 1 4.538 -3.098 3.068 0.00 0.00 -0.205 F BRANCH 17 26 ATOM 24 C LIG 1 4.120 -3.128 -1.336 0.00 0.00 -0.047 A ATOM 25 C LIG 1 3.385 -2.974 -0.151 0.00 0.00 +0.012 A ATOM 26 C LIG 1 3.661 -1.927 0.743 0.00 0.00 -0.015 A ATOM 27 C LIG 1 4.714 -1.047 0.444 0.00 0.00 +0.008 A ATOM 28 C LIG 1 5.456 -1.198 -0.728 0.00 0.00 +0.001 A ATOM 29 C LIG 1 5.160 -2.233 -1.613 0.00 0.00 +0.003 A BRANCH 24 31 ATOM 30 C LIG 1 4.580 -5.523 -1.921 0.00 0.00 +0.009 C ATOM 31 C LIG 1 3.812 -4.261 -2.281 0.00 0.00 +0.032 C ENDBRANCH 24 31 ENDBRANCH 17 26 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 O LIG 1 1.450 -0.641 -0.368 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 2.349 -0.283 -0.474 0.00 0.00 +0.211 HD ENDBRANCH 1 32 BRANCH 1 34 ATOM 34 C LIG 1 1.275 1.242 1.147 0.00 0.00 +0.041 C BRANCH 34 35 ATOM 35 C LIG 1 0.787 2.240 0.097 0.00 0.00 +0.022 C BRANCH 35 36 ATOM 36 C LIG 1 1.412 3.617 0.300 0.00 0.00 +0.107 C BRANCH 36 37 ATOM 37 N LIG 1 0.920 4.561 -0.674 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -0.045 4.522 -0.976 0.00 0.00 +0.152 HD ATOM 39 C LIG 1 1.541 5.753 -0.896 0.00 0.00 +0.400 C ATOM 40 O LIG 1 2.624 6.084 -0.437 0.00 0.00 -0.226 OA BRANCH 39 41 ATOM 41 O LIG 1 0.757 6.519 -1.692 0.00 0.00 -0.454 OA ATOM 42 C LIG 1 1.312 7.799 -1.991 0.00 0.00 +0.282 C ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11