REMARK Name = BDB050969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.030 1.673 -0.163 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.247 0.825 -0.271 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.349 1.355 0.365 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.224 2.119 1.024 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.288 -0.227 -0.907 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.635 0.642 0.447 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 -2.622 -0.267 1.700 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 -3.271 -1.652 1.496 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.478 -2.524 0.502 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.631 -4.030 0.735 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.977 -4.380 1.349 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.180 -3.696 2.701 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.421 -2.375 2.841 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.757 1.698 0.438 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 P LIG 1 -5.436 1.052 0.399 0.00 0.00 +0.363 P ATOM 16 O LIG 1 -5.923 0.517 1.713 0.00 0.00 -0.256 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.332 2.265 -0.178 0.00 0.00 -0.303 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.722 3.309 0.704 0.00 0.00 +0.122 C ATOM 19 C LIG 1 -6.316 4.634 0.076 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -8.228 3.226 0.900 0.00 0.00 +0.038 C ENDBRANCH 17 18 ENDBRANCH 15 17 BRANCH 15 21 ATOM 21 O LIG 1 -5.464 0.000 -0.820 0.00 0.00 -0.303 OA BRANCH 21 22 ATOM 22 C LIG 1 -6.711 -0.600 -1.151 0.00 0.00 +0.122 C ATOM 23 C LIG 1 -6.683 -2.057 -0.716 0.00 0.00 +0.038 C ATOM 24 C LIG 1 -6.905 -0.475 -2.655 0.00 0.00 +0.038 C ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 14 15 BRANCH 14 25 ATOM 25 O LIG 1 -3.610 2.576 1.583 0.00 0.00 -0.378 OA ATOM 26 H LIG 1 -4.094 2.158 2.324 0.00 0.00 +0.211 HD ENDBRANCH 14 25 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 N LIG 1 2.163 0.873 -0.619 0.00 0.00 -0.302 N ATOM 28 H LIG 1 1.957 0.187 -1.336 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.456 1.179 -0.259 0.00 0.00 +0.234 C ATOM 30 O LIG 1 3.691 2.150 0.462 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 4.562 0.310 -0.917 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 N LIG 1 5.876 0.622 -0.341 0.00 0.00 -0.288 N ATOM 33 H LIG 1 6.650 0.518 -0.977 0.00 0.00 +0.151 HD ATOM 34 C LIG 1 6.185 0.280 0.950 0.00 0.00 +0.303 C ATOM 35 N LIG 1 7.474 0.597 1.328 0.00 0.00 -0.281 N ATOM 36 C LIG 1 7.934 0.202 2.658 0.00 0.00 +0.137 C ATOM 37 C LIG 1 9.461 0.121 2.702 0.00 0.00 +0.179 C ATOM 38 O LIG 1 10.127 1.339 2.334 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 9.322 2.228 1.549 0.00 0.00 +0.179 C ATOM 40 C LIG 1 8.368 1.499 0.597 0.00 0.00 +0.137 C ATOM 41 O LIG 1 5.392 -0.279 1.701 0.00 0.00 -0.253 OA ENDBRANCH 31 32 BRANCH 31 42 ATOM 42 C LIG 1 4.244 -1.200 -0.939 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 5.307 -2.015 -1.646 0.00 0.00 -0.045 A ATOM 44 C LIG 1 5.388 -2.025 -3.045 0.00 0.00 +0.004 A ATOM 45 C LIG 1 6.384 -2.760 -3.689 0.00 0.00 +0.000 A ATOM 46 C LIG 1 7.307 -3.491 -2.943 0.00 0.00 +0.000 A ATOM 47 C LIG 1 7.235 -3.488 -1.551 0.00 0.00 +0.000 A ATOM 48 C LIG 1 6.240 -2.754 -0.905 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 49 ATOM 49 C LIG 1 0.901 3.016 -0.905 0.00 0.00 +0.100 C BRANCH 49 51 ATOM 50 C LIG 1 -0.794 2.528 -3.082 0.00 0.00 +0.084 C ATOM 51 S LIG 1 0.940 2.926 -2.744 0.00 0.00 -0.162 S ENDBRANCH 49 51 ENDBRANCH 1 49 TORSDOF 18