REMARK Name = BDB060217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.434 -2.833 2.475 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.895 -1.976 2.133 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.800 -2.175 2.938 0.00 0.00 -0.300 N ATOM 4 H LIG 1 -0.638 -1.475 3.654 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.027 -2.509 1.029 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.967 -1.030 2.713 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 -4.978 0.138 1.771 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.871 -0.661 1.625 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.604 -0.995 0.701 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.401 0.515 2.860 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.678 0.536 0.459 0.00 0.00 +0.161 C BRANCH 11 13 ATOM 12 C LIG 1 -8.122 0.550 0.140 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -7.012 1.012 0.814 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -7.110 1.295 1.786 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -8.053 0.004 -0.963 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -9.461 0.722 0.886 0.00 0.00 +0.169 C BRANCH 16 18 ATOM 17 C LIG 1 -11.833 0.770 0.130 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -10.524 0.395 -0.064 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -10.245 -0.074 -0.924 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -12.206 1.368 1.138 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -12.776 0.464 -1.054 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 -15.942 -0.732 0.640 0.00 0.00 +0.109 C ATOM 23 C LIG 1 -14.669 -0.828 -0.162 0.00 0.00 +0.211 C ATOM 24 N LIG 1 -14.127 0.389 -0.508 0.00 0.00 -0.304 N ATOM 25 H LIG 1 -14.393 1.171 0.085 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -14.172 -1.903 -0.480 0.00 0.00 -0.276 OA ENDBRANCH 21 24 BRANCH 21 27 ATOM 27 C LIG 1 -12.641 1.591 -2.092 0.00 0.00 +0.034 C BRANCH 27 28 ATOM 28 C LIG 1 -13.208 1.306 -3.500 0.00 0.00 -0.015 C ATOM 29 C LIG 1 -14.714 1.066 -3.513 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -12.476 0.159 -4.197 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 -9.534 -0.118 2.163 0.00 0.00 +0.152 C BRANCH 31 32 ATOM 32 C LIG 1 -8.846 -1.445 2.022 0.00 0.00 +0.307 C ATOM 33 O LIG 1 -7.650 -1.647 2.201 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -9.667 -2.431 1.640 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -9.120 -3.240 1.560 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 -4.873 1.568 -0.322 0.00 0.00 +0.059 C BRANCH 36 37 ATOM 37 C LIG 1 -4.640 2.868 0.444 0.00 0.00 +0.158 C BRANCH 37 38 ATOM 38 O LIG 1 -3.791 3.705 -0.331 0.00 0.00 -0.395 OA ATOM 39 H LIG 1 -3.660 4.531 0.167 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 11 36 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 40 ATOM 40 C LIG 1 -3.652 -1.642 3.940 0.00 0.00 +0.043 C BRANCH 40 41 ATOM 41 C LIG 1 -4.590 -2.806 3.628 0.00 0.00 +0.123 C BRANCH 41 42 ATOM 42 C LIG 1 -5.593 -2.949 4.741 0.00 0.00 +0.305 C ATOM 43 O LIG 1 -5.442 -3.702 5.694 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -6.675 -2.143 4.609 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -6.706 -1.667 3.743 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 6 40 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 46 ATOM 46 C LIG 1 1.219 -1.814 1.616 0.00 0.00 +0.236 C ATOM 47 N LIG 1 1.504 -2.167 0.321 0.00 0.00 -0.305 N ATOM 48 H LIG 1 1.225 -3.097 -0.001 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 1.513 -0.705 2.074 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 C LIG 1 2.393 -1.388 -0.509 0.00 0.00 +0.200 C BRANCH 50 51 ATOM 51 C LIG 1 3.863 -1.740 -0.237 0.00 0.00 +0.231 C ATOM 52 N LIG 1 4.754 -0.988 -0.969 0.00 0.00 -0.303 N ATOM 53 H LIG 1 4.419 -0.208 -1.534 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 4.220 -2.623 0.540 0.00 0.00 -0.274 OA BRANCH 52 55 ATOM 55 C LIG 1 6.203 -1.043 -0.744 0.00 0.00 +0.159 C BRANCH 55 56 ATOM 56 C LIG 1 6.778 0.234 -1.394 0.00 0.00 +0.234 C ATOM 57 N LIG 1 8.052 0.575 -1.018 0.00 0.00 -0.302 N ATOM 58 H LIG 1 8.516 0.092 -0.241 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 6.133 0.892 -2.214 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 8.725 1.767 -1.530 0.00 0.00 +0.163 C BRANCH 60 61 ATOM 61 C LIG 1 10.243 1.502 -1.586 0.00 0.00 +0.234 C ATOM 62 N LIG 1 10.990 2.493 -2.184 0.00 0.00 -0.302 N ATOM 63 H LIG 1 10.577 3.407 -2.336 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 10.748 0.451 -1.187 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 12.450 2.464 -2.169 0.00 0.00 +0.159 C BRANCH 65 66 ATOM 66 C LIG 1 12.926 3.803 -1.575 0.00 0.00 +0.231 C ATOM 67 O LIG 1 12.240 4.823 -1.575 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 14.203 3.829 -1.095 0.00 0.00 -0.328 N ATOM 69 H LIG 1 14.485 4.684 -0.632 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 14.668 2.978 -0.811 0.00 0.00 +0.145 HD ENDBRANCH 65 66 BRANCH 65 71 ATOM 71 C LIG 1 13.020 2.305 -3.586 0.00 0.00 +0.034 C BRANCH 71 72 ATOM 72 C LIG 1 12.711 0.954 -4.260 0.00 0.00 -0.015 C ATOM 73 C LIG 1 13.126 1.002 -5.732 0.00 0.00 +0.007 C ATOM 74 C LIG 1 13.422 -0.207 -3.568 0.00 0.00 +0.007 C ENDBRANCH 71 72 ENDBRANCH 65 71 ENDBRANCH 62 65 ENDBRANCH 60 61 BRANCH 60 75 ATOM 75 C LIG 1 8.337 3.037 -0.749 0.00 0.00 +0.067 C BRANCH 75 76 ATOM 76 C LIG 1 8.892 3.135 0.656 0.00 0.00 -0.045 A ATOM 77 C LIG 1 8.393 2.329 1.687 0.00 0.00 +0.004 A ATOM 78 C LIG 1 8.918 2.419 2.979 0.00 0.00 +0.000 A ATOM 79 C LIG 1 9.942 3.319 3.257 0.00 0.00 +0.000 A ATOM 80 C LIG 1 10.440 4.135 2.245 0.00 0.00 +0.000 A ATOM 81 C LIG 1 9.917 4.045 0.951 0.00 0.00 +0.004 A ENDBRANCH 75 76 ENDBRANCH 60 75 ENDBRANCH 57 60 ENDBRANCH 55 56 BRANCH 55 82 ATOM 82 C LIG 1 6.793 -2.332 -1.350 0.00 0.00 +0.043 C BRANCH 82 83 ATOM 83 C LIG 1 8.273 -2.593 -1.075 0.00 0.00 +0.123 C BRANCH 83 84 ATOM 84 C LIG 1 8.603 -2.483 0.389 0.00 0.00 +0.305 C ATOM 85 O LIG 1 8.722 -1.404 0.956 0.00 0.00 -0.251 OA BRANCH 84 86 ATOM 86 O LIG 1 8.683 -3.666 1.035 0.00 0.00 -0.481 OA ATOM 87 H LIG 1 8.478 -4.444 0.483 0.00 0.00 +0.295 HD ENDBRANCH 84 86 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 55 82 ENDBRANCH 52 55 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 1 46 BRANCH 1 88 ATOM 88 C LIG 1 0.308 -4.262 1.889 0.00 0.00 +0.141 C ATOM 89 C LIG 1 -0.537 -5.191 2.750 0.00 0.00 +0.040 C BRANCH 88 90 ATOM 90 O LIG 1 -0.200 -4.289 0.554 0.00 0.00 -0.390 OA ATOM 91 H LIG 1 -1.062 -3.814 0.567 0.00 0.00 +0.210 HD ENDBRANCH 88 90 ENDBRANCH 1 88 TORSDOF 40