REMARK Name = BDB011017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.918 -0.004 -0.164 0.00 0.00 -0.251 N ATOM 2 C LIG 1 0.365 -0.549 -0.084 0.00 0.00 +0.267 A ATOM 3 O LIG 1 0.717 -1.512 0.594 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 1.382 0.047 -0.984 0.00 0.00 +0.066 A ATOM 5 C LIG 1 0.980 1.032 -1.888 0.00 0.00 +0.090 A ATOM 6 C LIG 1 1.928 1.588 -2.762 0.00 0.00 +0.081 A ATOM 7 C LIG 1 3.265 1.144 -2.710 0.00 0.00 +0.019 A ATOM 8 C LIG 1 3.670 0.162 -1.798 0.00 0.00 -0.032 A ATOM 9 N LIG 1 -0.344 1.481 -1.929 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 2.713 -0.388 -0.937 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.186 0.973 -1.091 0.00 0.00 +0.209 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.319 -0.838 1.248 0.00 0.00 -0.029 A ATOM 13 C LIG 1 -3.296 -0.412 0.371 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -1.940 -0.468 0.727 0.00 0.00 +0.142 A ATOM 15 N LIG 1 -1.576 -0.937 1.936 0.00 0.00 -0.237 NA ATOM 16 C LIG 1 -2.532 -1.362 2.783 0.00 0.00 +0.113 A ATOM 17 C LIG 1 -3.881 -1.328 2.488 0.00 0.00 +0.024 A BRANCH 12 18 ATOM 18 C LIG 1 -5.891 -0.805 0.885 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -6.551 -2.211 0.621 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -6.327 -1.967 -0.891 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -7.398 -2.486 -1.827 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.362 -0.454 -0.571 0.00 0.00 +0.022 C BRANCH 18 25 ATOM 23 C LIG 1 -6.016 2.379 1.327 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -6.687 1.394 2.129 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -6.669 0.035 1.976 0.00 0.00 +0.144 A ATOM 26 N LIG 1 -7.387 -0.510 2.936 0.00 0.00 -0.134 NA ATOM 27 N LIG 1 -7.894 0.503 3.715 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -7.464 1.639 3.218 0.00 0.00 +0.224 A ENDBRANCH 18 25 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 6 29 ATOM 29 C LIG 1 1.520 2.654 -3.746 0.00 0.00 +0.419 C ATOM 30 F LIG 1 1.038 3.783 -3.154 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.568 2.241 -4.629 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.562 3.079 -4.523 0.00 0.00 -0.166 F ENDBRANCH 6 29 BRANCH 8 33 ATOM 33 C LIG 1 5.108 -0.315 -1.753 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 5.719 -0.151 -0.427 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 6.893 -1.029 -0.288 0.00 0.00 +0.090 C ATOM 36 C LIG 1 7.743 -0.650 0.930 0.00 0.00 +0.034 C ATOM 37 C LIG 1 8.320 0.764 0.759 0.00 0.00 +0.008 C ATOM 38 C LIG 1 7.458 1.640 -0.150 0.00 0.00 +0.016 C ATOM 39 C LIG 1 5.984 1.253 -0.077 0.00 0.00 +0.085 C BRANCH 36 40 ATOM 40 C LIG 1 8.851 -1.673 1.161 0.00 0.00 +0.218 C ATOM 41 F LIG 1 9.650 -1.733 0.062 0.00 0.00 -0.249 F ENDBRANCH 36 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 7