REMARK Name = BDB043232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.272 1.404 0.275 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.328 1.550 -0.719 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.614 2.007 -1.579 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.960 1.213 1.453 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.109 1.462 -0.435 0.00 0.00 +0.103 C BRANCH 5 6 ATOM 6 C LIG 1 0.861 0.797 -1.608 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 0.583 1.302 -3.044 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.957 2.774 -3.276 0.00 0.00 +0.003 C ATOM 9 C LIG 1 1.278 3.113 -4.735 0.00 0.00 +0.000 C ATOM 10 C LIG 1 0.534 2.212 -5.709 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.902 0.743 -5.506 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.300 0.404 -4.066 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 0.693 2.805 0.106 0.00 0.00 +0.156 C BRANCH 13 14 ATOM 14 O LIG 1 -0.254 3.406 1.018 0.00 0.00 -0.388 OA ATOM 15 H LIG 1 -0.663 2.688 1.544 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 1.990 2.624 0.898 0.00 0.00 +0.199 C BRANCH 16 17 ATOM 17 S LIG 1 3.417 3.290 0.071 0.00 0.00 -0.020 S ATOM 18 O LIG 1 3.166 4.692 -0.188 0.00 0.00 -0.174 OA ATOM 19 O LIG 1 3.747 2.378 -1.008 0.00 0.00 -0.174 OA BRANCH 17 20 ATOM 20 C LIG 1 4.656 3.133 1.328 0.00 0.00 +0.261 C BRANCH 20 21 ATOM 21 C LIG 1 5.965 3.674 0.846 0.00 0.00 +0.234 C ATOM 22 N LIG 1 6.877 2.845 0.258 0.00 0.00 -0.311 N ATOM 23 H LIG 1 7.743 3.324 0.034 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 6.272 4.855 1.010 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 6.824 1.401 0.052 0.00 0.00 +0.075 C ATOM 26 C LIG 1 7.574 1.019 -1.226 0.00 0.00 +0.037 C ATOM 27 C LIG 1 7.606 -0.497 -1.400 0.00 0.00 +0.086 C ATOM 28 N LIG 1 8.156 -1.216 -0.243 0.00 0.00 -0.298 NA ATOM 29 C LIG 1 7.454 -0.849 0.993 0.00 0.00 +0.086 C ATOM 30 C LIG 1 7.407 0.658 1.257 0.00 0.00 +0.037 C BRANCH 28 31 ATOM 31 C LIG 1 9.619 -1.073 -0.151 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 C LIG 1 10.262 -2.087 0.773 0.00 0.00 -0.033 A ATOM 33 C LIG 1 10.983 -1.674 1.902 0.00 0.00 +0.005 A ATOM 34 C LIG 1 11.589 -2.616 2.735 0.00 0.00 +0.000 A ATOM 35 C LIG 1 11.484 -3.975 2.451 0.00 0.00 +0.000 A ATOM 36 C LIG 1 10.769 -4.398 1.332 0.00 0.00 +0.000 A ATOM 37 C LIG 1 10.163 -3.459 0.498 0.00 0.00 +0.005 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 38 ATOM 38 C LIG 1 -3.735 1.553 -0.176 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 -4.776 -0.576 0.509 0.00 0.00 +0.234 C ATOM 40 N LIG 1 -4.549 0.764 0.751 0.00 0.00 -0.302 N ATOM 41 H LIG 1 -4.516 1.058 1.720 0.00 0.00 +0.150 HD ATOM 42 O LIG 1 -4.476 -1.111 -0.557 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 -5.412 -1.337 1.687 0.00 0.00 +0.166 C BRANCH 43 45 ATOM 44 C LIG 1 -7.347 -2.345 0.577 0.00 0.00 +0.401 C ATOM 45 N LIG 1 -6.121 -2.490 1.152 0.00 0.00 -0.269 N ATOM 46 H LIG 1 -5.589 -3.272 0.791 0.00 0.00 +0.153 HD ATOM 47 O LIG 1 -8.009 -1.319 0.604 0.00 0.00 -0.226 OA BRANCH 44 48 ATOM 48 O LIG 1 -7.675 -3.500 -0.042 0.00 0.00 -0.445 OA BRANCH 48 50 ATOM 49 C LIG 1 -10.125 -3.475 0.210 0.00 0.00 +0.055 C ATOM 50 C LIG 1 -8.937 -3.633 -0.745 0.00 0.00 +0.107 C ATOM 51 C LIG 1 -8.933 -5.071 -1.288 0.00 0.00 +0.055 C ATOM 52 C LIG 1 -9.024 -2.663 -1.929 0.00 0.00 +0.055 C ENDBRANCH 48 50 ENDBRANCH 44 48 ENDBRANCH 43 45 BRANCH 43 53 ATOM 53 C LIG 1 -4.303 -1.740 2.669 0.00 0.00 +0.067 C BRANCH 53 54 ATOM 54 C LIG 1 -4.837 -2.224 3.997 0.00 0.00 -0.045 A ATOM 55 C LIG 1 -5.050 -3.590 4.225 0.00 0.00 +0.004 A ATOM 56 C LIG 1 -5.557 -4.029 5.448 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -5.857 -3.111 6.452 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -5.652 -1.750 6.234 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -5.148 -1.306 5.011 0.00 0.00 +0.004 A ENDBRANCH 53 54 ENDBRANCH 43 53 ENDBRANCH 39 43 ENDBRANCH 38 40 BRANCH 38 60 ATOM 60 C LIG 1 -4.125 3.035 -0.153 0.00 0.00 +0.086 C BRANCH 60 61 ATOM 61 C LIG 1 -5.508 3.332 -0.642 0.00 0.00 +0.038 A ATOM 62 N LIG 1 -6.457 2.390 -0.974 0.00 0.00 -0.348 N ATOM 63 H LIG 1 -6.359 1.383 -0.931 0.00 0.00 +0.166 HD ATOM 64 C LIG 1 -7.583 3.055 -1.366 0.00 0.00 +0.196 A ATOM 65 N LIG 1 -7.424 4.357 -1.294 0.00 0.00 -0.244 NA ATOM 66 C LIG 1 -6.143 4.540 -0.849 0.00 0.00 +0.133 A ENDBRANCH 60 61 ENDBRANCH 38 60 ENDBRANCH 1 38 TORSDOF 22