REMARK Name = BDB006000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.315 -3.238 0.163 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.313 -3.163 -0.995 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 2.535 -4.066 -0.784 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 3.439 -3.634 0.366 0.00 0.00 +0.106 C BRANCH 4 16 ATOM 5 C LIG 1 7.196 -0.672 -0.183 0.00 0.00 +0.176 C ATOM 6 C LIG 1 7.693 -0.016 1.129 0.00 0.00 +0.238 C ATOM 7 O LIG 1 8.207 -0.725 2.005 0.00 0.00 -0.273 OA ATOM 8 N LIG 1 7.679 1.354 1.270 0.00 0.00 -0.285 N ATOM 9 C LIG 1 6.926 2.323 0.484 0.00 0.00 +0.078 C ATOM 10 C LIG 1 7.522 3.664 0.929 0.00 0.00 +0.025 C ATOM 11 C LIG 1 7.831 3.434 2.407 0.00 0.00 +0.034 C ATOM 12 C LIG 1 5.396 2.294 0.723 0.00 0.00 +0.041 C ATOM 13 C LIG 1 4.758 0.987 1.214 0.00 0.00 +0.111 C ATOM 14 N LIG 1 4.773 -0.174 0.323 0.00 0.00 -0.283 N ATOM 15 C LIG 1 3.983 -1.249 0.735 0.00 0.00 +0.302 C ATOM 16 N LIG 1 4.151 -2.412 0.040 0.00 0.00 -0.299 N ATOM 17 H LIG 1 4.997 -2.536 -0.487 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.177 -1.151 1.658 0.00 0.00 -0.253 OA ATOM 19 C LIG 1 8.312 1.981 2.449 0.00 0.00 +0.162 C ATOM 20 C LIG 1 5.812 -0.263 -0.707 0.00 0.00 +0.141 C BRANCH 19 21 ATOM 21 C LIG 1 9.854 1.936 2.415 0.00 0.00 +0.234 C ATOM 22 N LIG 1 10.393 1.712 1.169 0.00 0.00 -0.303 N ATOM 23 H LIG 1 9.770 1.691 0.376 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 10.532 2.196 3.408 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 11.817 1.806 0.910 0.00 0.00 +0.134 C BRANCH 25 26 ATOM 26 C LIG 1 12.269 0.750 -0.101 0.00 0.00 -0.023 A ATOM 27 C LIG 1 11.542 -0.443 -0.283 0.00 0.00 +0.006 A ATOM 28 C LIG 1 11.960 -1.413 -1.196 0.00 0.00 +0.000 A ATOM 29 C LIG 1 13.141 -1.232 -1.910 0.00 0.00 +0.000 A ATOM 30 C LIG 1 13.903 -0.083 -1.713 0.00 0.00 +0.000 A ATOM 31 C LIG 1 13.475 0.894 -0.810 0.00 0.00 +0.006 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 12.108 3.246 0.500 0.00 0.00 -0.023 A ATOM 33 C LIG 1 11.704 3.748 -0.749 0.00 0.00 +0.006 A ATOM 34 C LIG 1 11.955 5.074 -1.093 0.00 0.00 +0.000 A ATOM 35 C LIG 1 12.604 5.917 -0.195 0.00 0.00 +0.000 A ATOM 36 C LIG 1 12.992 5.440 1.056 0.00 0.00 +0.000 A ATOM 37 C LIG 1 12.740 4.114 1.405 0.00 0.00 +0.006 A ENDBRANCH 25 32 ENDBRANCH 22 25 ENDBRANCH 19 21 BRANCH 5 39 ATOM 38 C LIG 1 7.513 -3.010 -0.975 0.00 0.00 +0.230 C ATOM 39 N LIG 1 7.276 -2.122 0.052 0.00 0.00 -0.301 N ATOM 40 H LIG 1 7.479 -2.396 1.014 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 7.522 -2.634 -2.143 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 7.728 -4.466 -0.494 0.00 0.00 +0.137 C ATOM 43 C LIG 1 9.104 -4.638 0.141 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 44 C LIG 1 8.380 -5.558 -2.622 0.00 0.00 +0.101 C ATOM 45 N LIG 1 7.411 -5.466 -1.533 0.00 0.00 -0.309 NA ATOM 46 H LIG 1 7.344 -6.384 -1.095 0.00 0.00 +0.122 HD ENDBRANCH 42 45 ENDBRANCH 38 42 ENDBRANCH 5 39 ENDBRANCH 4 16 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 -1.028 -2.586 -0.167 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C LIG 1 -1.003 -1.062 -0.313 0.00 0.00 +0.002 C BRANCH 48 49 ATOM 49 C LIG 1 -0.637 -0.344 0.991 0.00 0.00 +0.019 C BRANCH 49 50 ATOM 50 C LIG 1 -1.278 1.046 1.112 0.00 0.00 +0.106 C BRANCH 50 51 ATOM 51 N LIG 1 -2.571 1.019 1.803 0.00 0.00 -0.299 N ATOM 52 H LIG 1 -2.446 0.751 2.773 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 -3.633 0.299 1.355 0.00 0.00 +0.302 C ATOM 54 N LIG 1 -4.167 0.592 0.123 0.00 0.00 -0.283 N ATOM 55 C LIG 1 -5.060 -0.420 -0.467 0.00 0.00 +0.141 C ATOM 56 C LIG 1 -6.502 -0.378 0.052 0.00 0.00 +0.176 C ATOM 57 C LIG 1 -7.236 0.830 -0.549 0.00 0.00 +0.238 C ATOM 58 O LIG 1 -7.918 0.772 -1.574 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -7.024 2.026 0.158 0.00 0.00 -0.285 N ATOM 60 C LIG 1 -6.176 2.997 -0.527 0.00 0.00 +0.078 C ATOM 61 C LIG 1 -7.147 3.853 -1.363 0.00 0.00 +0.025 C ATOM 62 C LIG 1 -8.531 3.617 -0.763 0.00 0.00 +0.034 C ATOM 63 C LIG 1 -5.032 2.456 -1.397 0.00 0.00 +0.041 C ATOM 64 C LIG 1 -8.276 2.737 0.458 0.00 0.00 +0.162 C ATOM 65 C LIG 1 -3.878 1.818 -0.620 0.00 0.00 +0.111 C ATOM 66 O LIG 1 -4.067 -0.590 2.085 0.00 0.00 -0.253 OA BRANCH 64 67 ATOM 67 C LIG 1 -9.429 1.822 0.938 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -10.704 2.227 0.617 0.00 0.00 -0.303 N ATOM 69 H LIG 1 -10.859 2.999 -0.004 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 -9.221 0.821 1.623 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 C LIG 1 -11.853 1.379 0.901 0.00 0.00 +0.134 C BRANCH 71 72 ATOM 72 C LIG 1 -12.064 0.270 -0.134 0.00 0.00 -0.023 A ATOM 73 C LIG 1 -12.900 -0.814 0.199 0.00 0.00 +0.006 A ATOM 74 C LIG 1 -13.157 -1.831 -0.720 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -12.570 -1.798 -1.980 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -11.731 -0.743 -2.324 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -11.485 0.288 -1.413 0.00 0.00 +0.006 A ENDBRANCH 71 72 BRANCH 71 78 ATOM 78 C LIG 1 -13.080 2.266 1.091 0.00 0.00 -0.023 A ATOM 79 C LIG 1 -13.781 2.805 -0.002 0.00 0.00 +0.006 A ATOM 80 C LIG 1 -14.895 3.622 0.201 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -15.316 3.922 1.494 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -14.621 3.410 2.588 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -13.508 2.591 2.389 0.00 0.00 +0.006 A ENDBRANCH 71 78 ENDBRANCH 68 71 ENDBRANCH 64 67 BRANCH 56 84 ATOM 84 N LIG 1 -7.275 -1.542 -0.378 0.00 0.00 -0.301 N ATOM 85 H LIG 1 -7.732 -1.477 -1.286 0.00 0.00 +0.150 HD ATOM 86 C LIG 1 -7.974 -2.296 0.547 0.00 0.00 +0.230 C ATOM 87 O LIG 1 -7.656 -2.394 1.728 0.00 0.00 -0.274 OA BRANCH 86 88 ATOM 88 C LIG 1 -9.236 -2.956 -0.049 0.00 0.00 +0.137 C ATOM 89 C LIG 1 -9.903 -3.925 0.922 0.00 0.00 +0.034 C BRANCH 88 90 ATOM 90 N LIG 1 -8.966 -3.529 -1.393 0.00 0.00 -0.309 NA ATOM 91 H LIG 1 -9.860 -3.796 -1.804 0.00 0.00 +0.122 HD ATOM 92 C LIG 1 -8.094 -4.697 -1.351 0.00 0.00 +0.101 C ENDBRANCH 88 90 ENDBRANCH 86 88 ENDBRANCH 56 84 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 23