REMARK Name = BDB019021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.427 -0.353 2.629 0.00 0.00 +0.109 A ATOM 2 C LIG 1 -0.186 -0.402 1.989 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.715 0.652 2.171 0.00 0.00 +0.039 A ATOM 4 C LIG 1 0.378 1.739 2.990 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.858 1.770 3.639 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -1.761 0.722 3.463 0.00 0.00 +0.029 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 2.009 0.618 1.449 0.00 0.00 +0.244 C ATOM 8 N LIG 1 3.100 1.034 2.176 0.00 0.00 -0.311 N ATOM 9 H LIG 1 2.990 1.224 3.165 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 2.048 0.223 0.289 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 4.449 1.034 1.640 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 4.935 2.462 1.383 0.00 0.00 +0.020 C BRANCH 12 13 ATOM 13 C LIG 1 4.302 3.123 0.151 0.00 0.00 +0.020 C BRANCH 13 14 ATOM 14 C LIG 1 4.745 2.535 -1.192 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 N LIG 1 6.148 2.793 -1.458 0.00 0.00 -0.313 N ATOM 16 H LIG 1 6.399 3.692 -1.851 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.134 1.846 -1.239 0.00 0.00 +0.251 C ATOM 18 O LIG 1 6.899 0.722 -0.804 0.00 0.00 -0.272 OA BRANCH 17 19 ATOM 19 C LIG 1 8.551 2.368 -1.529 0.00 0.00 +0.324 C BRANCH 19 20 ATOM 20 O LIG 1 9.614 1.436 -1.444 0.00 0.00 -0.482 OA BRANCH 20 21 ATOM 21 C LIG 1 10.091 1.082 -0.220 0.00 0.00 +0.134 A ATOM 22 C LIG 1 11.275 0.362 -0.184 0.00 0.00 +0.091 A ATOM 23 C LIG 1 12.194 -0.053 -1.251 0.00 0.00 +0.258 C ATOM 24 N LIG 1 13.193 -0.779 -0.653 0.00 0.00 -0.222 N ATOM 25 C LIG 1 13.053 -0.800 0.705 0.00 0.00 +0.255 C ATOM 26 O LIG 1 13.792 -1.272 1.548 0.00 0.00 -0.270 OA ATOM 27 O LIG 1 12.090 0.222 -2.431 0.00 0.00 -0.269 OA ATOM 28 C LIG 1 11.816 -0.088 1.009 0.00 0.00 +0.053 A ATOM 29 C LIG 1 11.227 0.160 2.232 0.00 0.00 +0.014 A ATOM 30 C LIG 1 10.041 0.890 2.225 0.00 0.00 +0.004 A ATOM 31 C LIG 1 9.478 1.346 1.013 0.00 0.00 +0.046 A BRANCH 24 32 ATOM 32 C LIG 1 14.373 -1.237 -1.372 0.00 0.00 +0.171 C ATOM 33 C LIG 1 15.530 -0.260 -1.123 0.00 0.00 +0.240 C ATOM 34 O LIG 1 15.382 0.893 -0.723 0.00 0.00 -0.273 OA ATOM 35 N LIG 1 16.786 -0.737 -1.423 0.00 0.00 -0.255 N ATOM 36 H LIG 1 17.547 -0.099 -1.225 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 17.152 -2.047 -1.606 0.00 0.00 +0.219 C ATOM 38 O LIG 1 18.333 -2.382 -1.605 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 16.031 -3.032 -1.842 0.00 0.00 +0.098 C ATOM 40 C LIG 1 14.802 -2.660 -1.025 0.00 0.00 +0.041 C ENDBRANCH 24 32 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 41 ATOM 41 S LIG 1 -2.584 -1.691 2.429 0.00 0.00 +0.072 S ATOM 42 O LIG 1 -1.871 -2.845 1.929 0.00 0.00 -0.150 OA ATOM 43 O LIG 1 -3.362 -1.752 3.652 0.00 0.00 -0.150 OA BRANCH 41 44 ATOM 44 N LIG 1 -3.618 -1.071 1.238 0.00 0.00 -0.213 N ATOM 45 H LIG 1 -4.583 -1.170 1.559 0.00 0.00 +0.174 HD BRANCH 44 47 ATOM 46 C LIG 1 -4.143 -2.515 -0.700 0.00 0.00 +0.153 A ATOM 47 C LIG 1 -3.372 -1.476 -0.114 0.00 0.00 +0.092 A ATOM 48 C LIG 1 -2.316 -0.895 -0.820 0.00 0.00 +0.056 A ATOM 49 C LIG 1 -2.058 -1.385 -2.084 0.00 0.00 +0.072 A ATOM 50 N LIG 1 -1.060 -1.027 -3.001 0.00 0.00 -0.295 N ATOM 51 C LIG 1 -1.178 -1.841 -4.150 0.00 0.00 +0.330 A ATOM 52 N LIG 1 -2.292 -2.680 -3.923 0.00 0.00 -0.295 N ATOM 53 C LIG 1 -2.762 -3.700 -4.816 0.00 0.00 +0.154 C ATOM 54 O LIG 1 -0.459 -1.830 -5.137 0.00 0.00 -0.246 OA ATOM 55 C LIG 1 0.018 -0.117 -2.736 0.00 0.00 +0.154 C ATOM 56 C LIG 1 -2.817 -2.411 -2.654 0.00 0.00 +0.073 A ATOM 57 C LIG 1 -3.863 -3.002 -1.982 0.00 0.00 +0.076 A BRANCH 46 58 ATOM 58 O LIG 1 -5.148 -3.143 0.000 0.00 0.00 -0.454 OA BRANCH 58 61 ATOM 59 C LIG 1 -8.300 -2.243 1.584 0.00 0.00 +0.127 A ATOM 60 C LIG 1 -7.091 -2.870 1.280 0.00 0.00 +0.092 A ATOM 61 C LIG 1 -6.327 -2.455 0.191 0.00 0.00 +0.135 A ATOM 62 C LIG 1 -6.788 -1.418 -0.619 0.00 0.00 +0.092 A ATOM 63 C LIG 1 -7.994 -0.776 -0.321 0.00 0.00 +0.127 A ATOM 64 C LIG 1 -8.739 -1.181 0.791 0.00 0.00 +0.091 A BRANCH 63 65 ATOM 65 O LIG 1 -8.317 0.238 -1.182 0.00 0.00 -0.492 OA BRANCH 65 66 ATOM 66 C LIG 1 -9.584 0.890 -1.036 0.00 0.00 +0.229 C BRANCH 66 67 ATOM 67 C LIG 1 -9.452 2.084 -0.094 0.00 0.00 +0.042 C BRANCH 67 68 ATOM 68 C LIG 1 -10.774 2.643 0.436 0.00 0.00 +0.019 C BRANCH 68 69 ATOM 69 C LIG 1 -11.739 3.183 -0.630 0.00 0.00 +0.084 C BRANCH 69 70 ATOM 70 N LIG 1 -12.352 2.151 -1.482 0.00 0.00 -0.308 NA ATOM 71 C LIG 1 -13.022 2.781 -2.626 0.00 0.00 +0.104 C ATOM 72 C LIG 1 -13.319 1.335 -0.744 0.00 0.00 +0.104 C ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 63 65 BRANCH 59 73 ATOM 73 O LIG 1 -8.933 -2.737 2.691 0.00 0.00 -0.492 OA BRANCH 73 74 ATOM 74 C LIG 1 -10.299 -2.379 2.914 0.00 0.00 +0.229 C BRANCH 74 76 ATOM 75 C LIG 1 -11.821 -0.772 4.116 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -10.383 -1.182 3.857 0.00 0.00 +0.038 C ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 59 73 ENDBRANCH 58 61 ENDBRANCH 46 58 ENDBRANCH 44 47 ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 24