REMARK Name = BDB059956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.561 -2.124 -0.368 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.719 -1.267 0.082 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.470 -1.623 0.543 0.00 0.00 -0.300 N ATOM 4 H LIG 1 0.100 -1.076 1.313 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.112 -1.544 -1.048 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.540 -0.434 1.090 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 4.449 -1.983 1.403 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.950 -0.753 1.025 0.00 0.00 -0.302 N ATOM 9 H LIG 1 4.585 0.041 1.139 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 3.734 -2.896 1.809 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.997 -2.058 1.394 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 7.882 -1.018 0.118 0.00 0.00 +0.234 C ATOM 13 N LIG 1 6.561 -1.032 0.508 0.00 0.00 -0.302 N ATOM 14 H LIG 1 5.904 -0.487 -0.054 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 8.728 -1.748 0.624 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 8.208 0.012 -0.994 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 10.601 -0.576 -1.453 0.00 0.00 +0.234 C ATOM 18 N LIG 1 9.646 0.317 -0.993 0.00 0.00 -0.302 N ATOM 19 H LIG 1 9.949 0.891 -0.213 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 10.348 -1.556 -2.152 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 12.050 -0.218 -1.042 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 14.322 -3.224 -0.586 0.00 0.00 +0.109 C ATOM 23 C LIG 1 13.748 -1.862 -0.300 0.00 0.00 +0.211 C ATOM 24 N LIG 1 12.859 -1.415 -1.248 0.00 0.00 -0.304 N ATOM 25 H LIG 1 12.466 -2.090 -1.901 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 14.058 -1.221 0.698 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 12.558 0.968 -1.878 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 13.909 1.548 -1.411 0.00 0.00 -0.015 C ATOM 29 C LIG 1 14.435 2.558 -2.438 0.00 0.00 +0.007 C ATOM 30 C LIG 1 13.798 2.236 -0.048 0.00 0.00 +0.007 C ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 31 ATOM 31 C LIG 1 7.594 -0.395 -2.336 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 7.288 0.807 -3.180 0.00 0.00 +0.307 C ATOM 33 O LIG 1 6.661 1.799 -2.834 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 7.737 0.685 -4.444 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 7.480 1.507 -4.912 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 16 31 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 36 ATOM 36 C LIG 1 6.548 -2.019 2.834 0.00 0.00 +0.043 C BRANCH 36 37 ATOM 37 C LIG 1 6.032 -0.896 3.730 0.00 0.00 +0.123 C BRANCH 37 38 ATOM 38 C LIG 1 6.372 0.471 3.220 0.00 0.00 +0.305 C ATOM 39 O LIG 1 5.653 1.161 2.516 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 7.581 0.901 3.616 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 7.668 1.800 3.239 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 42 ATOM 42 C LIG 1 2.297 1.069 0.855 0.00 0.00 +0.043 C BRANCH 42 43 ATOM 43 C LIG 1 2.561 1.609 -0.560 0.00 0.00 +0.123 C BRANCH 43 44 ATOM 44 C LIG 1 4.009 1.646 -0.996 0.00 0.00 +0.305 C ATOM 45 O LIG 1 4.972 1.118 -0.460 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 4.166 2.357 -2.131 0.00 0.00 -0.481 OA ATOM 47 H LIG 1 5.132 2.297 -2.346 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 6 42 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 48 ATOM 48 C LIG 1 -1.528 -0.946 -0.609 0.00 0.00 +0.236 C ATOM 49 N LIG 1 -2.542 -1.185 -1.519 0.00 0.00 -0.305 N ATOM 50 H LIG 1 -2.374 -1.886 -2.231 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 -1.416 0.128 -0.016 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -3.435 -0.088 -1.884 0.00 0.00 +0.200 C BRANCH 52 53 ATOM 53 C LIG 1 -4.484 0.232 -0.808 0.00 0.00 +0.231 C ATOM 54 N LIG 1 -4.793 -0.822 0.024 0.00 0.00 -0.303 N ATOM 55 H LIG 1 -4.125 -1.582 0.022 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 -5.083 1.305 -0.782 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 -5.667 -0.746 1.199 0.00 0.00 +0.159 C BRANCH 57 58 ATOM 58 C LIG 1 -7.165 -0.608 0.835 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -7.494 0.525 0.135 0.00 0.00 -0.302 N ATOM 60 H LIG 1 -6.734 1.009 -0.347 0.00 0.00 +0.150 HD ATOM 61 O LIG 1 -8.004 -1.410 1.240 0.00 0.00 -0.274 OA BRANCH 59 62 ATOM 62 C LIG 1 -8.851 0.810 -0.308 0.00 0.00 +0.163 C BRANCH 62 63 ATOM 63 C LIG 1 -9.046 0.254 -1.736 0.00 0.00 +0.234 C ATOM 64 N LIG 1 -10.372 0.069 -2.085 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -11.055 0.570 -1.528 0.00 0.00 +0.150 HD ATOM 66 O LIG 1 -8.117 0.034 -2.511 0.00 0.00 -0.274 OA BRANCH 64 67 ATOM 67 C LIG 1 -10.760 -0.143 -3.471 0.00 0.00 +0.159 C BRANCH 67 68 ATOM 68 C LIG 1 -11.240 1.204 -4.048 0.00 0.00 +0.231 C ATOM 69 O LIG 1 -11.461 2.198 -3.357 0.00 0.00 -0.274 OA ATOM 70 N LIG 1 -11.443 1.243 -5.397 0.00 0.00 -0.328 N ATOM 71 H LIG 1 -10.961 0.595 -6.005 0.00 0.00 +0.145 HD ATOM 72 H LIG 1 -11.661 2.158 -5.777 0.00 0.00 +0.145 HD ENDBRANCH 67 68 BRANCH 67 73 ATOM 73 C LIG 1 -11.767 -1.292 -3.653 0.00 0.00 +0.034 C BRANCH 73 74 ATOM 74 C LIG 1 -13.065 -1.339 -2.816 0.00 0.00 -0.015 C ATOM 75 C LIG 1 -12.837 -1.716 -1.352 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -13.920 -0.080 -2.924 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 67 73 ENDBRANCH 64 67 ENDBRANCH 62 63 BRANCH 62 77 ATOM 77 C LIG 1 -9.125 2.325 -0.322 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 -9.065 2.945 1.056 0.00 0.00 -0.045 A ATOM 79 C LIG 1 -10.190 2.943 1.890 0.00 0.00 +0.004 A ATOM 80 C LIG 1 -10.123 3.503 3.167 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -8.930 4.057 3.626 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -7.801 4.056 2.809 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -7.869 3.505 1.529 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 62 77 ENDBRANCH 59 62 ENDBRANCH 57 58 BRANCH 57 84 ATOM 84 C LIG 1 -5.256 0.343 2.209 0.00 0.00 +0.035 C BRANCH 84 85 ATOM 85 C LIG 1 -3.871 0.104 2.844 0.00 0.00 -0.009 C ATOM 86 C LIG 1 -3.877 -0.996 3.907 0.00 0.00 +0.003 C ATOM 87 C LIG 1 -4.346 -0.317 5.195 0.00 0.00 +0.000 C ATOM 88 C LIG 1 -4.113 1.181 4.996 0.00 0.00 +0.000 C ATOM 89 C LIG 1 -3.401 1.315 3.655 0.00 0.00 +0.003 C ENDBRANCH 84 85 ENDBRANCH 57 84 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 49 52 ENDBRANCH 1 48 BRANCH 1 90 ATOM 90 C LIG 1 -1.305 -3.328 0.243 0.00 0.00 +0.141 C ATOM 91 C LIG 1 -0.497 -4.619 0.119 0.00 0.00 +0.040 C BRANCH 90 92 ATOM 92 O LIG 1 -1.580 -3.089 1.633 0.00 0.00 -0.390 OA ATOM 93 H LIG 1 -0.720 -3.133 2.096 0.00 0.00 +0.210 HD ENDBRANCH 90 92 ENDBRANCH 1 90 TORSDOF 39