REMARK Name = BDB034017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.732 1.079 1.049 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.773 0.202 0.302 0.00 0.00 +0.021 C ATOM 3 C LIG 1 -2.276 -0.190 -1.105 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -3.140 -1.282 -1.726 0.00 0.00 +0.111 C ATOM 5 N LIG 1 -3.242 -2.463 -0.872 0.00 0.00 -0.267 N ATOM 6 C LIG 1 -3.795 -3.651 -1.321 0.00 0.00 +0.403 C ATOM 7 O LIG 1 -3.909 -4.652 -0.625 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 -2.810 -2.353 0.514 0.00 0.00 +0.111 C ATOM 9 C LIG 1 -3.242 -1.024 1.119 0.00 0.00 +0.025 C BRANCH 6 10 ATOM 10 O LIG 1 -4.191 -3.569 -2.617 0.00 0.00 -0.445 OA BRANCH 10 11 ATOM 11 C LIG 1 -4.812 -4.701 -3.281 0.00 0.00 +0.107 C ATOM 12 C LIG 1 -6.146 -5.068 -2.623 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -3.862 -5.906 -3.350 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -5.088 -4.212 -4.713 0.00 0.00 +0.055 C ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 1 2 BRANCH 1 16 ATOM 15 C LIG 1 0.623 1.079 1.694 0.00 0.00 +0.234 C ATOM 16 N LIG 1 -0.510 0.350 1.371 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -0.297 -0.473 0.824 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 0.571 2.247 2.074 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 1.938 0.260 1.685 0.00 0.00 +0.165 C BRANCH 19 21 ATOM 20 C LIG 1 1.799 -0.672 -0.618 0.00 0.00 +0.213 C ATOM 21 N LIG 1 1.921 -0.876 0.741 0.00 0.00 -0.304 N ATOM 22 H LIG 1 2.505 -1.661 1.011 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 1.382 0.379 -1.091 0.00 0.00 -0.276 OA BRANCH 20 25 ATOM 24 C LIG 1 1.569 -1.834 -2.831 0.00 0.00 +0.013 C ATOM 25 C LIG 1 2.210 -1.869 -1.453 0.00 0.00 +0.092 C ENDBRANCH 20 25 ENDBRANCH 19 21 BRANCH 19 26 ATOM 26 C LIG 1 3.132 1.210 1.492 0.00 0.00 +0.094 C BRANCH 26 27 ATOM 27 C LIG 1 4.503 0.588 1.549 0.00 0.00 +0.082 A ATOM 28 S LIG 1 4.841 -0.864 2.411 0.00 0.00 -0.072 S ATOM 29 C LIG 1 6.491 -0.781 1.930 0.00 0.00 +0.039 A ATOM 30 C LIG 1 6.681 0.376 1.176 0.00 0.00 +0.078 A ATOM 31 C LIG 1 7.971 0.665 0.696 0.00 0.00 +0.029 A ATOM 32 C LIG 1 9.032 -0.209 0.972 0.00 0.00 +0.006 A ATOM 33 C LIG 1 8.832 -1.375 1.724 0.00 0.00 -0.044 A ATOM 34 C LIG 1 7.544 -1.673 2.207 0.00 0.00 +0.021 A ATOM 35 N LIG 1 5.546 1.139 0.963 0.00 0.00 -0.244 NA BRANCH 33 36 ATOM 36 C LIG 1 10.009 -2.308 1.970 0.00 0.00 +0.013 C ATOM 37 C LIG 1 9.932 -3.522 1.042 0.00 0.00 +0.012 C ATOM 38 C LIG 1 10.120 -2.746 3.435 0.00 0.00 +0.012 C ENDBRANCH 33 36 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 1 39 ATOM 39 C LIG 1 -2.383 1.694 2.321 0.00 0.00 +0.234 C ATOM 40 N LIG 1 -3.230 2.766 2.176 0.00 0.00 -0.313 N ATOM 41 H LIG 1 -3.520 3.115 3.083 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -2.255 1.202 3.445 0.00 0.00 -0.274 OA BRANCH 40 43 ATOM 43 C LIG 1 -3.196 3.720 1.079 0.00 0.00 +0.119 C BRANCH 43 44 ATOM 44 C LIG 1 -4.405 4.673 1.101 0.00 0.00 +0.103 C BRANCH 44 45 ATOM 45 N LIG 1 -4.444 5.576 -0.062 0.00 0.00 -0.297 NA ATOM 46 C LIG 1 -3.298 6.520 -0.061 0.00 0.00 +0.112 C ATOM 47 C LIG 1 -3.604 7.793 -0.866 0.00 0.00 +0.175 C ATOM 48 O LIG 1 -4.667 8.562 -0.289 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 -5.636 7.756 0.397 0.00 0.00 +0.175 C ATOM 50 C LIG 1 -5.724 6.317 -0.142 0.00 0.00 +0.112 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 1 39 TORSDOF 14