REMARK Name = BDB015327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.926 -1.160 0.969 0.00 0.00 +0.034 A ATOM 2 C LIG 1 3.026 -1.410 0.145 0.00 0.00 +0.028 A ATOM 3 C LIG 1 4.278 -1.695 0.703 0.00 0.00 -0.025 A ATOM 4 C LIG 1 5.504 -1.854 -0.158 0.00 0.00 +0.144 C ATOM 5 N LIG 1 6.538 -1.011 0.432 0.00 0.00 -0.284 N ATOM 6 C LIG 1 6.987 -1.461 1.783 0.00 0.00 +0.167 C ATOM 7 C LIG 1 5.816 -2.023 2.655 0.00 0.00 +0.067 C ATOM 8 C LIG 1 6.816 0.190 -0.200 0.00 0.00 +0.238 C ATOM 9 O LIG 1 6.405 0.418 -1.348 0.00 0.00 -0.273 OA ATOM 10 C LIG 1 4.439 -1.747 2.100 0.00 0.00 -0.040 A ATOM 11 C LIG 1 3.328 -1.565 2.921 0.00 0.00 +0.006 A ATOM 12 C LIG 1 2.083 -1.262 2.358 0.00 0.00 +0.023 A ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 0.335 -0.470 -0.832 0.00 0.00 +0.248 C ATOM 14 N LIG 1 0.661 -0.758 0.483 0.00 0.00 -0.281 N ATOM 15 H LIG 1 -0.001 -0.488 1.194 0.00 0.00 +0.155 HD ATOM 16 O LIG 1 1.039 -0.634 -1.822 0.00 0.00 -0.270 OA BRANCH 13 20 ATOM 17 C LIG 1 -3.395 1.584 -1.361 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -2.275 1.893 -2.150 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -1.080 1.195 -1.982 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -0.986 0.188 -1.014 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -2.106 -0.147 -0.241 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -3.304 0.555 -0.410 0.00 0.00 +0.014 A BRANCH 17 25 ATOM 23 N LIG 1 -5.773 2.007 -0.921 0.00 0.00 -0.307 N ATOM 24 H LIG 1 -5.872 1.013 -0.706 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -4.613 2.425 -1.538 0.00 0.00 +0.244 C ATOM 26 O LIG 1 -4.555 3.450 -2.213 0.00 0.00 -0.270 OA BRANCH 23 31 ATOM 27 C LIG 1 -10.143 1.584 0.496 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -8.943 1.697 -0.174 0.00 0.00 -0.287 N ATOM 29 C LIG 1 -8.781 1.171 -1.527 0.00 0.00 +0.164 C ATOM 30 C LIG 1 -7.859 2.168 -2.224 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -7.006 2.754 -1.097 0.00 0.00 +0.093 C ATOM 32 C LIG 1 -7.916 2.688 0.128 0.00 0.00 +0.131 C ATOM 33 O LIG 1 -11.141 1.125 -0.074 0.00 0.00 -0.274 OA BRANCH 29 34 ATOM 34 C LIG 1 -8.153 -0.235 -1.400 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -9.051 -1.276 -1.509 0.00 0.00 -0.307 N ATOM 36 H LIG 1 -10.025 -1.080 -1.723 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -6.963 -0.413 -1.121 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 -8.623 -2.668 -1.473 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -9.753 -3.581 -1.025 0.00 0.00 -0.024 A ATOM 40 C LIG 1 -9.985 -4.826 -1.650 0.00 0.00 -0.042 A ATOM 41 C LIG 1 -11.020 -5.656 -1.188 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -11.790 -5.284 -0.087 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -11.535 -4.081 0.565 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -9.165 -5.283 -2.833 0.00 0.00 +0.035 C ATOM 45 C LIG 1 -7.825 -4.561 -2.936 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -10.523 -3.240 0.101 0.00 0.00 +0.006 A ATOM 47 C LIG 1 -8.037 -3.060 -2.839 0.00 0.00 +0.027 C ENDBRANCH 35 38 ENDBRANCH 29 34 BRANCH 27 48 ATOM 48 C LIG 1 -10.223 2.118 1.951 0.00 0.00 +0.164 C BRANCH 48 50 ATOM 49 C LIG 1 -11.045 4.443 1.698 0.00 0.00 +0.230 C ATOM 50 N LIG 1 -11.306 3.113 1.954 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -12.227 2.764 1.738 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -9.897 4.883 1.663 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 -12.291 5.351 1.517 0.00 0.00 +0.137 C ATOM 54 C LIG 1 -13.236 4.833 0.429 0.00 0.00 +0.034 C BRANCH 53 56 ATOM 55 C LIG 1 -11.406 7.053 -0.048 0.00 0.00 +0.101 C ATOM 56 N LIG 1 -11.869 6.763 1.308 0.00 0.00 -0.309 NA ATOM 57 H LIG 1 -11.081 6.926 1.943 0.00 0.00 +0.122 HD ENDBRANCH 53 56 ENDBRANCH 49 53 ENDBRANCH 48 50 BRANCH 48 58 ATOM 58 C LIG 1 -10.440 0.987 3.004 0.00 0.00 -0.011 C ATOM 59 C LIG 1 -10.467 1.616 4.416 0.00 0.00 +0.013 C ATOM 60 C LIG 1 -11.752 0.201 2.803 0.00 0.00 +0.013 C ATOM 61 C LIG 1 -9.255 0.001 2.952 0.00 0.00 +0.013 C ENDBRANCH 48 58 ENDBRANCH 27 48 ENDBRANCH 23 31 ENDBRANCH 17 25 ENDBRANCH 13 20 ENDBRANCH 1 14 BRANCH 6 62 ATOM 62 C LIG 1 8.103 -2.539 1.707 0.00 0.00 +0.234 C ATOM 63 N LIG 1 8.871 -2.509 0.567 0.00 0.00 -0.307 N ATOM 64 H LIG 1 8.597 -1.887 -0.182 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 8.334 -3.308 2.638 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 9.889 -3.510 0.272 0.00 0.00 +0.103 C ATOM 67 C LIG 1 9.286 -4.676 -0.507 0.00 0.00 -0.024 A ATOM 68 C LIG 1 9.513 -4.837 -1.886 0.00 0.00 -0.042 A ATOM 69 C LIG 1 8.947 -5.936 -2.555 0.00 0.00 +0.004 A ATOM 70 C LIG 1 8.150 -6.853 -1.874 0.00 0.00 +0.000 A ATOM 71 C LIG 1 7.913 -6.690 -0.514 0.00 0.00 +0.000 A ATOM 72 C LIG 1 10.420 -3.919 -2.663 0.00 0.00 +0.035 C ATOM 73 C LIG 1 10.734 -2.618 -1.938 0.00 0.00 +0.007 C ATOM 74 C LIG 1 8.476 -5.607 0.164 0.00 0.00 +0.006 A ATOM 75 C LIG 1 11.078 -2.880 -0.474 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 6 62 BRANCH 8 76 ATOM 76 C LIG 1 7.630 1.302 0.516 0.00 0.00 +0.175 C BRANCH 76 77 ATOM 77 N LIG 1 8.483 1.909 -0.524 0.00 0.00 -0.302 N ATOM 78 H LIG 1 8.013 2.525 -1.173 0.00 0.00 +0.150 HD ATOM 79 C LIG 1 9.546 1.196 -1.042 0.00 0.00 +0.230 C ATOM 80 O LIG 1 9.902 0.132 -0.545 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C LIG 1 10.200 1.838 -2.289 0.00 0.00 +0.137 C ATOM 82 C LIG 1 9.219 1.797 -3.463 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 11.424 1.117 -2.704 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 11.189 0.122 -2.767 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 12.526 1.276 -1.765 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 86 ATOM 86 C LIG 1 6.704 2.376 1.193 0.00 0.00 +0.038 C ATOM 87 C LIG 1 5.886 1.797 2.357 0.00 0.00 +0.025 C ATOM 88 C LIG 1 5.687 2.984 0.193 0.00 0.00 +0.025 C BRANCH 86 89 ATOM 89 S LIG 1 7.692 3.874 1.771 0.00 0.00 -0.143 S BRANCH 89 90 ATOM 90 C LIG 1 8.455 3.299 3.321 0.00 0.00 +0.165 C BRANCH 90 91 ATOM 91 C LIG 1 9.583 2.311 3.087 0.00 0.00 +0.229 C ATOM 92 N LIG 1 10.664 2.889 2.456 0.00 0.00 -0.264 N ATOM 93 H LIG 1 10.572 3.823 2.074 0.00 0.00 +0.157 HD ATOM 94 O LIG 1 9.470 1.153 3.478 0.00 0.00 -0.275 OA BRANCH 92 95 ATOM 95 C LIG 1 11.890 2.327 2.214 0.00 0.00 +0.164 A ATOM 96 S LIG 1 12.322 0.765 2.738 0.00 0.00 -0.061 S ATOM 97 C LIG 1 13.897 1.002 2.100 0.00 0.00 +0.068 A ATOM 98 C LIG 1 13.984 2.254 1.534 0.00 0.00 +0.120 A ATOM 99 N LIG 1 12.826 3.006 1.586 0.00 0.00 -0.233 NA ENDBRANCH 92 95 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 86 89 ENDBRANCH 76 86 ENDBRANCH 8 76 TORSDOF 22