REMARK Name = BDB015315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.560 -2.086 0.002 0.00 0.00 +0.344 C ATOM 2 O LIG 1 -2.052 -2.253 1.110 0.00 0.00 -0.245 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.090 -2.029 -0.229 0.00 0.00 +0.059 A ATOM 4 C LIG 1 0.481 -2.004 -1.507 0.00 0.00 +0.015 A ATOM 5 C LIG 1 1.874 -1.976 -1.657 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.716 -1.978 -0.536 0.00 0.00 -0.022 A ATOM 7 C LIG 1 2.137 -2.006 0.742 0.00 0.00 +0.007 A ATOM 8 C LIG 1 0.749 -2.025 0.893 0.00 0.00 +0.015 A BRANCH 6 9 ATOM 9 C LIG 1 4.218 -2.011 -0.687 0.00 0.00 +0.195 C BRANCH 9 10 ATOM 10 O LIG 1 4.790 -0.990 0.131 0.00 0.00 -0.370 OA BRANCH 10 11 ATOM 11 C LIG 1 6.131 -1.252 0.511 0.00 0.00 +0.138 C ATOM 12 C LIG 1 6.614 -0.250 1.554 0.00 0.00 +0.140 C ATOM 13 N LIG 1 8.057 -0.328 1.447 0.00 0.00 -0.286 N ATOM 14 C LIG 1 8.866 -0.003 2.514 0.00 0.00 +0.237 C ATOM 15 O LIG 1 8.399 0.506 3.539 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 8.454 -0.692 0.083 0.00 0.00 +0.164 C ATOM 17 C LIG 1 7.136 -1.056 -0.625 0.00 0.00 +0.065 C BRANCH 16 18 ATOM 18 C LIG 1 9.110 0.490 -0.663 0.00 0.00 +0.234 C ATOM 19 N LIG 1 9.783 0.122 -1.810 0.00 0.00 -0.307 N ATOM 20 H LIG 1 10.018 -0.846 -1.958 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 9.016 1.656 -0.289 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 10.572 1.100 -2.553 0.00 0.00 +0.103 C ATOM 23 C LIG 1 11.634 0.371 -3.359 0.00 0.00 -0.024 A ATOM 24 C LIG 1 11.521 0.193 -4.750 0.00 0.00 -0.042 A ATOM 25 C LIG 1 12.530 -0.499 -5.437 0.00 0.00 +0.004 A ATOM 26 C LIG 1 13.633 -1.015 -4.756 0.00 0.00 +0.000 A ATOM 27 C LIG 1 13.743 -0.845 -3.380 0.00 0.00 +0.000 A ATOM 28 C LIG 1 10.378 0.790 -5.534 0.00 0.00 +0.035 C ATOM 29 C LIG 1 9.194 1.211 -4.664 0.00 0.00 +0.007 C ATOM 30 C LIG 1 12.749 -0.159 -2.686 0.00 0.00 +0.006 A ATOM 31 C LIG 1 9.673 1.980 -3.438 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 16 18 BRANCH 14 32 ATOM 32 C LIG 1 10.387 -0.271 2.404 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 10.895 -1.395 3.358 0.00 0.00 -0.011 C ATOM 34 C LIG 1 10.743 -1.046 4.851 0.00 0.00 +0.013 C ATOM 35 C LIG 1 12.391 -1.660 3.079 0.00 0.00 +0.013 C ATOM 36 C LIG 1 10.125 -2.702 3.077 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 N LIG 1 11.027 1.017 2.654 0.00 0.00 -0.302 N ATOM 38 H LIG 1 10.559 1.611 3.330 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 11.808 1.616 1.690 0.00 0.00 +0.230 C ATOM 40 O LIG 1 12.219 0.995 0.708 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 12.111 3.118 1.889 0.00 0.00 +0.137 C ATOM 42 C LIG 1 12.455 3.496 3.325 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 43 N LIG 1 11.065 3.952 1.262 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 10.859 3.555 0.338 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 9.811 4.053 1.994 0.00 0.00 +0.101 C ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 32 37 ENDBRANCH 14 32 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 3 BRANCH 1 46 ATOM 46 O LIG 1 -2.228 -1.927 -1.200 0.00 0.00 -0.422 OA BRANCH 46 54 ATOM 47 C LIG 1 -8.815 1.096 -2.022 0.00 0.00 +0.237 C ATOM 48 N LIG 1 -8.069 0.007 -1.579 0.00 0.00 -0.284 N ATOM 49 C LIG 1 -8.619 -1.066 -0.733 0.00 0.00 +0.167 C ATOM 50 C LIG 1 -7.894 -2.397 -0.987 0.00 0.00 +0.067 C ATOM 51 C LIG 1 -6.394 -2.263 -1.009 0.00 0.00 -0.040 A ATOM 52 C LIG 1 -5.800 -1.016 -1.266 0.00 0.00 -0.023 A ATOM 53 C LIG 1 -4.398 -0.917 -1.306 0.00 0.00 +0.051 A ATOM 54 C LIG 1 -3.616 -2.049 -1.098 0.00 0.00 +0.132 A ATOM 55 C LIG 1 -4.200 -3.295 -0.884 0.00 0.00 +0.046 A ATOM 56 C LIG 1 -5.588 -3.398 -0.834 0.00 0.00 +0.007 A ATOM 57 C LIG 1 -6.626 0.233 -1.472 0.00 0.00 +0.144 C ATOM 58 O LIG 1 -8.258 2.149 -2.363 0.00 0.00 -0.274 OA BRANCH 49 59 ATOM 59 C LIG 1 -8.623 -0.706 0.777 0.00 0.00 +0.234 C ATOM 60 N LIG 1 -9.431 -1.529 1.541 0.00 0.00 -0.307 N ATOM 61 H LIG 1 -10.021 -2.222 1.101 0.00 0.00 +0.149 HD ATOM 62 O LIG 1 -7.973 0.222 1.254 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 -9.576 -1.365 2.982 0.00 0.00 +0.103 C ATOM 64 C LIG 1 -11.046 -1.407 3.364 0.00 0.00 -0.024 A ATOM 65 C LIG 1 -11.509 -2.177 4.448 0.00 0.00 -0.042 A ATOM 66 C LIG 1 -12.880 -2.189 4.756 0.00 0.00 +0.004 A ATOM 67 C LIG 1 -13.779 -1.410 4.028 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -13.321 -0.612 2.987 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -10.568 -3.018 5.278 0.00 0.00 +0.035 C ATOM 70 C LIG 1 -9.112 -2.575 5.151 0.00 0.00 +0.007 C ATOM 71 C LIG 1 -11.965 -0.608 2.659 0.00 0.00 +0.006 A ATOM 72 C LIG 1 -8.737 -2.446 3.682 0.00 0.00 +0.027 C ENDBRANCH 60 63 ENDBRANCH 49 59 BRANCH 47 73 ATOM 73 C LIG 1 -10.359 0.977 -2.182 0.00 0.00 +0.164 C BRANCH 73 74 ATOM 74 C LIG 1 -10.809 0.433 -3.576 0.00 0.00 -0.011 C ATOM 75 C LIG 1 -12.353 0.409 -3.640 0.00 0.00 +0.013 C ATOM 76 C LIG 1 -10.290 1.301 -4.740 0.00 0.00 +0.013 C ATOM 77 C LIG 1 -10.322 -1.011 -3.800 0.00 0.00 +0.013 C ENDBRANCH 73 74 BRANCH 73 79 ATOM 78 C LIG 1 -11.460 2.687 -0.754 0.00 0.00 +0.230 C ATOM 79 N LIG 1 -10.873 2.328 -1.949 0.00 0.00 -0.302 N ATOM 80 H LIG 1 -10.363 3.090 -2.399 0.00 0.00 +0.150 HD ATOM 81 O LIG 1 -11.886 1.872 0.060 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C LIG 1 -11.598 4.213 -0.561 0.00 0.00 +0.137 C ATOM 83 C LIG 1 -12.889 4.663 -1.239 0.00 0.00 +0.034 C BRANCH 82 85 ATOM 84 C LIG 1 -10.316 6.283 -0.782 0.00 0.00 +0.101 C ATOM 85 N LIG 1 -10.404 4.875 -1.150 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 -9.568 4.405 -0.788 0.00 0.00 +0.122 HD ENDBRANCH 82 85 ENDBRANCH 78 82 ENDBRANCH 73 79 ENDBRANCH 47 73 ENDBRANCH 46 54 ENDBRANCH 1 46 TORSDOF 20