REMARK Name = BDB051497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.033 1.493 -2.460 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.419 0.315 -1.716 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.278 -0.589 -2.141 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.707 0.355 -0.361 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.500 1.345 0.329 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 1.214 -0.993 0.195 0.00 0.00 +0.168 C BRANCH 6 7 ATOM 7 N LIG 1 2.353 -1.432 -0.636 0.00 0.00 -0.302 N ATOM 8 H LIG 1 2.143 -1.585 -1.615 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.686 -1.389 -0.293 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.103 -1.032 0.809 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 4.661 -1.818 -1.417 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LIG 1 6.015 -1.856 -0.871 0.00 0.00 -0.301 N ATOM 13 H LIG 1 6.098 -1.688 0.129 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 7.133 -1.762 -1.670 0.00 0.00 +0.255 C ATOM 15 O LIG 1 7.059 -1.613 -2.888 0.00 0.00 -0.272 OA BRANCH 14 16 ATOM 16 C LIG 1 8.461 -1.847 -0.907 0.00 0.00 +0.264 C BRANCH 16 17 ATOM 17 C LIG 1 9.427 -2.852 -1.576 0.00 0.00 +0.033 C ATOM 18 C LIG 1 8.815 -4.255 -1.654 0.00 0.00 +0.011 C ATOM 19 C LIG 1 10.760 -2.944 -0.826 0.00 0.00 +0.011 C ENDBRANCH 16 17 BRANCH 16 20 ATOM 20 O LIG 1 8.999 -0.508 -0.971 0.00 0.00 -0.449 OA BRANCH 20 21 ATOM 21 C LIG 1 9.591 -0.027 0.151 0.00 0.00 +0.349 C ATOM 22 O LIG 1 9.672 -0.650 1.204 0.00 0.00 -0.247 OA BRANCH 21 23 ATOM 23 C LIG 1 10.108 1.406 -0.032 0.00 0.00 +0.287 C BRANCH 23 24 ATOM 24 C LIG 1 10.478 1.793 -1.483 0.00 0.00 +0.035 C ATOM 25 C LIG 1 10.702 3.304 -1.613 0.00 0.00 +0.011 C ATOM 26 C LIG 1 11.713 1.062 -2.013 0.00 0.00 +0.011 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 O LIG 1 11.244 1.512 0.852 0.00 0.00 -0.449 OA BRANCH 27 28 ATOM 28 C LIG 1 11.274 2.585 1.691 0.00 0.00 +0.326 C ATOM 29 O LIG 1 10.529 3.552 1.592 0.00 0.00 -0.249 OA BRANCH 28 30 ATOM 30 C LIG 1 12.363 2.403 2.773 0.00 0.00 +0.168 C BRANCH 30 31 ATOM 31 C LIG 1 11.982 3.171 4.074 0.00 0.00 +0.011 C ATOM 32 C LIG 1 10.690 2.614 4.688 0.00 0.00 +0.009 C ATOM 33 C LIG 1 13.092 3.104 5.133 0.00 0.00 +0.009 C ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 N LIG 1 13.723 2.769 2.282 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 14.296 1.755 1.405 0.00 0.00 +0.105 C ATOM 36 C LIG 1 13.806 4.098 1.680 0.00 0.00 +0.105 C ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 37 ATOM 37 C LIG 1 4.276 -3.139 -2.112 0.00 0.00 +0.034 C BRANCH 37 38 ATOM 38 C LIG 1 3.948 -4.347 -1.206 0.00 0.00 -0.015 C ATOM 39 C LIG 1 5.132 -4.813 -0.359 0.00 0.00 +0.007 C ATOM 40 C LIG 1 3.459 -5.511 -2.072 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 11 37 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 41 ATOM 41 C LIG 1 1.425 -0.918 1.705 0.00 0.00 +0.127 C BRANCH 41 42 ATOM 42 C LIG 1 1.782 -2.268 2.269 0.00 0.00 +0.213 C ATOM 43 O LIG 1 1.288 -3.325 1.886 0.00 0.00 -0.276 OA ATOM 44 N LIG 1 2.707 -2.239 3.273 0.00 0.00 -0.329 N ATOM 45 H LIG 1 3.040 -3.148 3.566 0.00 0.00 +0.145 HD ATOM 46 H LIG 1 3.432 -1.534 3.192 0.00 0.00 +0.145 HD ENDBRANCH 41 42 ENDBRANCH 6 41 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 -1.507 1.880 -2.136 0.00 0.00 +0.143 C BRANCH 47 48 ATOM 48 O LIG 1 -1.824 3.074 -2.867 0.00 0.00 -0.389 OA ATOM 49 H LIG 1 -2.714 3.354 -2.559 0.00 0.00 +0.210 HD ENDBRANCH 47 48 BRANCH 47 50 ATOM 50 C LIG 1 -2.513 0.771 -2.482 0.00 0.00 +0.129 C BRANCH 50 53 ATOM 51 N LIG 1 -4.846 0.155 -2.260 0.00 0.00 -0.302 N ATOM 52 H LIG 1 -4.518 -0.756 -1.956 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 -3.939 1.189 -2.178 0.00 0.00 +0.216 C ATOM 54 O LIG 1 -4.264 2.353 -1.956 0.00 0.00 -0.276 OA BRANCH 51 55 ATOM 55 C LIG 1 -6.261 0.404 -1.961 0.00 0.00 +0.187 C BRANCH 55 58 ATOM 56 N LIG 1 -7.575 1.059 -0.006 0.00 0.00 -0.303 N ATOM 57 H LIG 1 -8.252 1.348 -0.706 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 -6.506 0.302 -0.442 0.00 0.00 +0.236 C ATOM 59 O LIG 1 -5.820 -0.397 0.304 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 -8.142 0.921 1.336 0.00 0.00 +0.156 C ATOM 61 C LIG 1 -8.354 2.312 1.926 0.00 0.00 +0.038 C BRANCH 60 63 ATOM 62 N LIG 1 -10.201 -0.189 2.314 0.00 0.00 -0.291 N ATOM 63 C LIG 1 -9.499 0.193 1.170 0.00 0.00 +0.236 C ATOM 64 O LIG 1 -9.968 0.029 0.038 0.00 0.00 -0.274 OA ATOM 65 C LIG 1 -9.531 -0.467 3.580 0.00 0.00 +0.133 C BRANCH 62 66 ATOM 66 C LIG 1 -11.510 -0.865 2.118 0.00 0.00 +0.166 C BRANCH 66 69 ATOM 67 C LIG 1 -13.815 2.129 1.189 0.00 0.00 +0.185 C ATOM 68 N LIG 1 -12.834 1.273 1.868 0.00 0.00 -0.286 N ATOM 69 C LIG 1 -12.544 0.020 1.354 0.00 0.00 +0.237 C ATOM 70 O LIG 1 -13.170 -0.398 0.375 0.00 0.00 -0.274 OA ATOM 71 C LIG 1 -12.502 1.783 3.183 0.00 0.00 +0.109 C ATOM 72 C LIG 1 -13.115 3.176 3.222 0.00 0.00 +0.021 C ATOM 73 C LIG 1 -14.322 3.050 2.300 0.00 0.00 +0.035 C BRANCH 67 74 ATOM 74 C LIG 1 -13.233 2.959 0.032 0.00 0.00 +0.328 C ATOM 75 O LIG 1 -13.907 3.705 -0.671 0.00 0.00 -0.249 OA BRANCH 74 77 ATOM 76 C LIG 1 -11.311 3.489 -1.201 0.00 0.00 +0.280 C ATOM 77 O LIG 1 -11.883 2.810 -0.083 0.00 0.00 -0.467 OA ENDBRANCH 74 77 ENDBRANCH 67 74 ENDBRANCH 66 69 BRANCH 66 78 ATOM 78 C LIG 1 -11.357 -2.269 1.487 0.00 0.00 +0.067 C BRANCH 78 79 ATOM 79 C LIG 1 -12.262 -3.277 2.167 0.00 0.00 -0.045 A ATOM 80 C LIG 1 -11.762 -4.091 3.194 0.00 0.00 +0.004 A ATOM 81 C LIG 1 -12.604 -4.975 3.868 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -13.952 -5.051 3.526 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -14.457 -4.252 2.503 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -13.615 -3.370 1.826 0.00 0.00 +0.004 A ENDBRANCH 78 79 ENDBRANCH 66 78 ENDBRANCH 62 66 ENDBRANCH 60 63 ENDBRANCH 56 60 ENDBRANCH 55 58 BRANCH 55 85 ATOM 85 C LIG 1 -7.181 -0.592 -2.704 0.00 0.00 +0.141 C ATOM 86 C LIG 1 -7.583 -0.058 -4.077 0.00 0.00 +0.040 C BRANCH 85 87 ATOM 87 O LIG 1 -6.526 -1.857 -2.891 0.00 0.00 -0.390 OA ATOM 88 H LIG 1 -5.808 -1.710 -3.535 0.00 0.00 +0.210 HD ENDBRANCH 85 87 ENDBRANCH 55 85 ENDBRANCH 51 55 ENDBRANCH 50 53 ENDBRANCH 47 50 ENDBRANCH 1 47 BRANCH 1 89 ATOM 89 C LIG 1 0.204 1.286 -3.979 0.00 0.00 +0.028 C BRANCH 89 90 ATOM 90 C LIG 1 1.656 1.541 -4.447 0.00 0.00 -0.015 C ATOM 91 C LIG 1 1.718 1.476 -5.977 0.00 0.00 +0.007 C ATOM 92 C LIG 1 2.673 0.566 -3.855 0.00 0.00 +0.007 C ENDBRANCH 89 90 ENDBRANCH 1 89 TORSDOF 38