REMARK Name = BDB043306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.354 -0.810 2.616 0.00 0.00 +0.302 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.084 -0.120 1.533 0.00 0.00 -0.287 N ATOM 3 H LIG 1 -2.920 0.372 1.824 0.00 0.00 +0.151 HD ATOM 4 C LIG 1 -2.058 -0.626 0.254 0.00 0.00 +0.218 C ATOM 5 O LIG 1 -1.348 -1.584 -0.049 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.932 0.092 -0.769 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -4.432 -0.119 -0.482 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -4.855 -1.573 -0.628 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -5.122 -2.436 0.475 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -5.443 -3.795 0.212 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -5.694 -4.683 1.272 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -5.641 -4.255 2.595 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -5.341 -2.930 2.876 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -5.512 -4.258 -1.109 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -5.272 -3.404 -2.180 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.092 -2.035 1.832 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -4.945 -2.075 -1.941 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -2.522 1.579 -0.817 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -3.148 2.352 -1.963 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -4.234 3.261 -1.794 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -4.748 3.923 -2.941 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -5.816 4.827 -2.817 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -6.394 5.092 -1.577 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -5.910 4.454 -0.444 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -4.191 3.678 -4.204 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -3.132 2.790 -4.357 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.848 3.553 -0.551 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -2.615 2.133 -3.247 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 29 N LIG 1 0.775 -1.484 1.619 0.00 0.00 -0.307 N ATOM 30 H LIG 1 0.138 -1.955 0.969 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 0.147 -0.572 2.457 0.00 0.00 +0.256 C ATOM 32 O LIG 1 0.740 0.403 2.914 0.00 0.00 -0.272 OA BRANCH 29 33 ATOM 33 C LIG 1 2.115 -1.219 1.077 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 1.990 -0.246 -0.143 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 1.383 1.004 0.226 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 1.668 1.194 1.146 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 3.268 0.047 -0.930 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 5.545 0.828 -0.848 0.00 0.00 -0.315 N ATOM 39 H LIG 1 5.480 0.776 -1.856 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 4.401 0.616 -0.103 0.00 0.00 +0.216 C ATOM 41 O LIG 1 4.324 0.859 1.095 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 6.714 1.444 -0.250 0.00 0.00 +0.107 C BRANCH 42 43 ATOM 43 C LIG 1 7.858 1.622 -1.260 0.00 0.00 +0.003 C ATOM 44 C LIG 1 7.532 2.724 -2.275 0.00 0.00 +0.009 C BRANCH 43 46 ATOM 45 C LIG 1 9.259 3.127 0.311 0.00 0.00 +0.004 C ATOM 46 C LIG 1 9.207 1.880 -0.561 0.00 0.00 +0.001 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 47 ATOM 47 C LIG 1 2.783 -2.549 0.685 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 2.917 -3.576 1.831 0.00 0.00 -0.015 C ATOM 49 C LIG 1 3.485 -4.887 1.278 0.00 0.00 +0.007 C ATOM 50 C LIG 1 3.804 -3.066 2.967 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 33 47 ENDBRANCH 29 33 ENDBRANCH 1 31 BRANCH 1 51 ATOM 51 S LIG 1 -1.888 -0.376 4.288 0.00 0.00 -0.006 S ATOM 52 O LIG 1 -3.336 -0.213 4.210 0.00 0.00 -0.172 OA ATOM 53 O LIG 1 -1.330 -1.324 5.234 0.00 0.00 -0.172 OA ATOM 54 C LIG 1 -1.243 1.239 4.668 0.00 0.00 +0.196 C ENDBRANCH 1 51 TORSDOF 18