REMARK Name = BDB020360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.707 1.394 0.397 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.695 0.459 0.209 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.545 0.911 -0.482 0.00 0.00 +0.179 C ATOM 4 C LIG 1 1.722 -0.087 -0.349 0.00 0.00 +0.141 C ATOM 5 N LIG 1 1.936 -0.484 1.047 0.00 0.00 -0.282 N ATOM 6 C LIG 1 0.741 -0.739 1.854 0.00 0.00 +0.128 C ATOM 7 C LIG 1 -0.540 -0.764 1.000 0.00 0.00 +0.127 C ATOM 8 O LIG 1 -1.492 2.587 0.136 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.170 -0.748 1.568 0.00 0.00 +0.281 C ATOM 10 O LIG 1 4.208 -0.589 0.708 0.00 0.00 -0.457 OA ATOM 11 C LIG 1 5.337 -1.185 1.355 0.00 0.00 +0.133 C ATOM 12 C LIG 1 6.564 -0.296 1.087 0.00 0.00 +0.050 C ATOM 13 C LIG 1 7.853 -1.109 1.051 0.00 0.00 +0.004 C ATOM 14 C LIG 1 7.830 -2.141 -0.078 0.00 0.00 +0.000 C ATOM 15 C LIG 1 6.424 -2.649 -0.410 0.00 0.00 +0.004 C ATOM 16 C LIG 1 5.512 -2.622 0.814 0.00 0.00 +0.050 C ATOM 17 C LIG 1 4.899 -1.186 2.818 0.00 0.00 +0.194 C ATOM 18 N LIG 1 3.432 -1.136 2.775 0.00 0.00 -0.233 NA ENDBRANCH 5 9 BRANCH 3 19 ATOM 19 C LIG 1 0.276 1.116 -1.992 0.00 0.00 +0.235 C ATOM 20 N LIG 1 -0.433 2.255 -2.294 0.00 0.00 -0.309 N ATOM 21 H LIG 1 -0.743 2.848 -1.521 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 0.635 0.316 -2.855 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -0.674 2.705 -3.642 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 C LIG 1 0.392 3.689 -4.005 0.00 0.00 +0.007 A ATOM 25 S LIG 1 0.079 5.372 -3.951 0.00 0.00 -0.100 S ATOM 26 C LIG 1 1.670 5.750 -4.454 0.00 0.00 +0.045 A ATOM 27 C LIG 1 2.428 4.620 -4.660 0.00 0.00 +0.008 A ATOM 28 C LIG 1 1.690 3.429 -4.404 0.00 0.00 +0.013 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 19 BRANCH 1 29 ATOM 29 C LIG 1 -3.140 0.965 0.835 0.00 0.00 +0.141 C BRANCH 29 30 ATOM 30 N LIG 1 -3.468 1.355 2.218 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 -4.452 1.185 2.419 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 -2.620 0.922 3.321 0.00 0.00 +0.054 C ATOM 33 C LIG 1 -2.709 2.021 4.404 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -2.288 1.494 5.770 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -3.220 0.381 6.253 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -3.907 -0.370 5.112 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -3.011 -0.461 3.881 0.00 0.00 +0.019 C ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 C LIG 1 -3.683 -0.402 0.382 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -3.564 -0.616 -1.135 0.00 0.00 +0.003 C BRANCH 39 40 ATOM 40 C LIG 1 -4.150 -1.968 -1.553 0.00 0.00 +0.017 C BRANCH 40 41 ATOM 41 C LIG 1 -3.948 -2.272 -3.039 0.00 0.00 +0.105 C BRANCH 41 42 ATOM 42 N LIG 1 -4.765 -1.368 -3.853 0.00 0.00 -0.195 NA ATOM 43 H LIG 1 -4.580 -0.368 -3.790 0.00 0.00 +0.148 HD BRANCH 42 45 ATOM 44 C LIG 1 -3.682 -2.004 -6.239 0.00 0.00 +0.214 C ATOM 45 S LIG 1 -5.239 -1.850 -5.387 0.00 0.00 +0.027 S ATOM 46 O LIG 1 -5.947 -0.724 -5.955 0.00 0.00 -0.158 OA ATOM 47 O LIG 1 -5.841 -3.159 -5.285 0.00 0.00 -0.158 OA ENDBRANCH 42 45 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 29 38 ENDBRANCH 1 29 TORSDOF 13