REMARK Name = BDB060174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.549 0.654 0.080 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.675 0.429 -0.987 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.979 0.265 -2.327 0.00 0.00 +0.023 A ATOM 4 C LIG 1 0.054 0.036 -3.242 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.384 -0.054 -2.811 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.694 0.038 -1.452 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.656 0.305 -0.565 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.720 0.432 0.920 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.682 0.975 1.229 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.875 1.336 -0.019 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -2.142 4.836 -1.422 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -2.173 3.706 -0.597 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -2.887 2.546 -0.953 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -3.591 2.562 -2.168 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.567 3.688 -2.994 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.843 4.822 -2.624 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -1.339 7.051 -1.733 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -1.397 5.875 -0.934 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -4.009 0.302 -0.263 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -3.564 -1.018 -0.452 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -2.560 -1.190 -0.380 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -5.198 0.600 -0.268 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -4.500 -2.313 -0.853 0.00 0.00 +0.075 S ATOM 24 O LIG 1 -5.328 -1.945 -1.981 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -3.614 -3.454 -0.943 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.527 -2.526 0.592 0.00 0.00 +0.111 A ATOM 27 C LIG 1 -5.026 -3.054 1.797 0.00 0.00 -0.024 A ATOM 28 C LIG 1 -3.599 -3.490 1.986 0.00 0.00 +0.046 C ATOM 29 C LIG 1 -5.919 -3.222 2.872 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -7.269 -2.853 2.769 0.00 0.00 -0.050 A ATOM 31 C LIG 1 -8.204 -3.074 3.923 0.00 0.00 +0.044 C ATOM 32 C LIG 1 -7.744 -2.337 1.562 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -6.880 -2.172 0.479 0.00 0.00 +0.029 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 34 ATOM 34 N LIG 1 3.056 0.047 -0.963 0.00 0.00 -0.192 N BRANCH 34 35 ATOM 35 S LIG 1 4.000 -1.298 -1.487 0.00 0.00 +0.076 S ATOM 36 O LIG 1 4.499 -0.975 -2.808 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 3.234 -2.513 -1.299 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 5.373 -1.351 -0.310 0.00 0.00 +0.115 A ATOM 39 C LIG 1 5.121 -1.795 1.015 0.00 0.00 -0.023 A ATOM 40 C LIG 1 3.772 -2.250 1.508 0.00 0.00 +0.046 C ATOM 41 C LIG 1 6.186 -1.861 1.933 0.00 0.00 +0.008 A ATOM 42 C LIG 1 7.478 -1.479 1.575 0.00 0.00 -0.050 A ATOM 43 C LIG 1 8.605 -1.588 2.559 0.00 0.00 +0.044 C ATOM 44 C LIG 1 7.719 -1.062 0.266 0.00 0.00 +0.008 A ATOM 45 C LIG 1 6.689 -0.991 -0.693 0.00 0.00 -0.023 A ATOM 46 C LIG 1 7.088 -0.537 -2.072 0.00 0.00 +0.046 C ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 3.715 1.382 -1.117 0.00 0.00 +0.251 C BRANCH 47 48 ATOM 48 C LIG 1 4.712 1.709 -0.038 0.00 0.00 +0.324 C ATOM 49 O LIG 1 5.775 2.290 -0.202 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O LIG 1 4.322 1.353 1.203 0.00 0.00 -0.479 OA ATOM 51 H LIG 1 5.094 1.571 1.767 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 6 34 TORSDOF 12