REMARK Name = BDB006004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.895 0.864 -0.147 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -0.091 -0.211 0.222 0.00 0.00 +0.025 A ATOM 3 C LIG 1 1.282 -0.194 -0.050 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.881 0.896 -0.691 0.00 0.00 +0.035 A ATOM 5 C LIG 1 1.068 1.967 -1.063 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.310 1.944 -0.809 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 -6.306 1.351 -0.380 0.00 0.00 +0.176 C ATOM 8 C LIG 1 -7.602 0.815 0.301 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -8.505 1.634 0.546 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -7.812 -0.511 0.609 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -6.881 -1.642 0.650 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -7.787 -2.869 0.862 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -8.980 -2.304 1.622 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -5.841 -1.555 1.782 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -5.182 -0.197 2.005 0.00 0.00 +0.111 C ATOM 16 N LIG 1 -4.370 0.286 0.894 0.00 0.00 -0.283 N ATOM 17 C LIG 1 -2.983 0.152 1.000 0.00 0.00 +0.307 C ATOM 18 N LIG 1 -2.280 0.909 0.089 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -2.761 1.743 -0.238 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 -2.474 -0.551 1.870 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 -9.169 -0.936 0.969 0.00 0.00 +0.162 C ATOM 22 C LIG 1 -5.029 0.509 -0.403 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 -5.098 3.572 -0.207 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -6.079 2.692 0.185 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -6.795 3.064 0.809 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -4.207 3.276 -0.999 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -5.254 4.981 0.420 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -4.026 5.836 0.106 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -5.999 6.037 2.490 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -5.494 4.821 1.873 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -4.619 4.545 2.323 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 -10.063 -1.050 -0.290 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -11.378 -1.353 -0.012 0.00 0.00 -0.307 N ATOM 34 H LIG 1 -11.708 -1.320 0.942 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -9.632 -0.934 -1.437 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -12.386 -1.472 -1.056 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -13.353 -2.596 -0.721 0.00 0.00 -0.024 A ATOM 38 C LIG 1 -14.745 -2.439 -0.866 0.00 0.00 -0.042 A ATOM 39 C LIG 1 -15.595 -3.510 -0.551 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -15.075 -4.736 -0.129 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -13.699 -4.908 -0.027 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -15.351 -1.133 -1.321 0.00 0.00 +0.035 C ATOM 43 C LIG 1 -14.354 -0.250 -2.067 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -12.844 -3.848 -0.330 0.00 0.00 +0.006 A ATOM 45 C LIG 1 -13.074 -0.111 -1.253 0.00 0.00 +0.027 C ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 46 ATOM 46 N LIG 1 3.283 0.848 -0.889 0.00 0.00 -0.269 N ATOM 47 H LIG 1 3.714 -0.040 -0.644 0.00 0.00 +0.156 HD ATOM 48 C LIG 1 4.056 1.778 -1.537 0.00 0.00 +0.307 C ATOM 49 N LIG 1 5.447 1.644 -1.375 0.00 0.00 -0.283 N ATOM 50 C LIG 1 6.098 0.758 -0.388 0.00 0.00 +0.141 C ATOM 51 C LIG 1 6.569 -0.573 -0.999 0.00 0.00 +0.176 C ATOM 52 C LIG 1 8.080 -0.629 -1.319 0.00 0.00 +0.238 C ATOM 53 O LIG 1 8.816 -1.404 -0.689 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 8.591 0.128 -2.341 0.00 0.00 -0.285 N ATOM 55 C LIG 1 7.926 1.188 -3.111 0.00 0.00 +0.078 C ATOM 56 C LIG 1 8.897 1.486 -4.268 0.00 0.00 +0.025 C ATOM 57 C LIG 1 9.807 0.265 -4.335 0.00 0.00 +0.034 C ATOM 58 C LIG 1 7.707 2.437 -2.248 0.00 0.00 +0.041 C ATOM 59 C LIG 1 9.923 -0.164 -2.878 0.00 0.00 +0.162 C ATOM 60 C LIG 1 6.237 2.721 -1.971 0.00 0.00 +0.111 C ATOM 61 O LIG 1 3.603 2.704 -2.209 0.00 0.00 -0.252 OA BRANCH 51 62 ATOM 62 N LIG 1 6.357 -1.700 -0.074 0.00 0.00 -0.301 N ATOM 63 H LIG 1 7.195 -2.212 0.202 0.00 0.00 +0.150 HD ATOM 64 C LIG 1 5.127 -2.287 0.074 0.00 0.00 +0.230 C ATOM 65 O LIG 1 4.121 -1.783 -0.417 0.00 0.00 -0.274 OA BRANCH 64 66 ATOM 66 C LIG 1 5.123 -3.600 0.884 0.00 0.00 +0.137 C ATOM 67 C LIG 1 5.660 -4.728 0.009 0.00 0.00 +0.034 C BRANCH 66 68 ATOM 68 N LIG 1 3.759 -3.953 1.323 0.00 0.00 -0.309 NA ATOM 69 H LIG 1 3.123 -3.789 0.537 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 3.321 -3.143 2.455 0.00 0.00 +0.101 C ENDBRANCH 66 68 ENDBRANCH 64 66 ENDBRANCH 51 62 BRANCH 59 71 ATOM 71 C LIG 1 11.002 0.606 -2.088 0.00 0.00 +0.234 C ATOM 72 N LIG 1 11.248 0.074 -0.839 0.00 0.00 -0.307 N ATOM 73 H LIG 1 10.655 -0.692 -0.521 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 11.569 1.607 -2.519 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 12.193 0.672 0.093 0.00 0.00 +0.103 C ATOM 76 C LIG 1 11.920 0.226 1.523 0.00 0.00 -0.024 A ATOM 77 C LIG 1 12.969 -0.120 2.399 0.00 0.00 -0.042 A ATOM 78 C LIG 1 12.675 -0.522 3.713 0.00 0.00 +0.004 A ATOM 79 C LIG 1 11.360 -0.547 4.174 0.00 0.00 +0.000 A ATOM 80 C LIG 1 10.325 -0.163 3.331 0.00 0.00 +0.000 A ATOM 81 C LIG 1 14.412 -0.112 1.954 0.00 0.00 +0.035 C ATOM 82 C LIG 1 14.638 0.736 0.708 0.00 0.00 +0.007 C ATOM 83 C LIG 1 10.602 0.228 2.021 0.00 0.00 +0.006 A ATOM 84 C LIG 1 13.629 0.361 -0.365 0.00 0.00 +0.027 C ENDBRANCH 72 75 ENDBRANCH 59 71 ENDBRANCH 4 46 TORSDOF 12