REMARK Name = BDB020393 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.925 -0.555 -1.729 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -1.175 0.322 -2.651 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -0.397 1.461 -1.956 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.289 1.007 -0.720 0.00 0.00 -0.286 N ATOM 5 C LIG 1 1.496 1.590 -0.359 0.00 0.00 +0.233 C ATOM 6 O LIG 1 1.883 2.609 -0.941 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.459 0.085 0.141 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -1.900 -0.191 -0.317 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -3.912 -3.778 -4.388 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -4.221 -2.571 -3.510 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -4.470 -2.939 -2.047 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -3.662 -2.002 -1.333 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -2.864 -1.404 -2.250 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -3.041 -1.687 -3.498 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -5.918 -2.873 -1.590 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -6.278 -2.206 -0.405 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -7.604 -2.186 0.034 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.593 -2.838 -0.701 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.255 -3.516 -1.871 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.928 -3.538 -2.310 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -1.294 2.696 -1.697 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -0.672 3.709 -0.998 0.00 0.00 -0.309 N ATOM 23 H LIG 1 0.341 3.660 -0.900 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -2.431 2.814 -2.147 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -1.336 4.946 -0.670 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -2.080 4.762 0.620 0.00 0.00 +0.008 A ATOM 27 S LIG 1 -3.743 5.149 0.699 0.00 0.00 -0.092 S ATOM 28 C LIG 1 -3.865 4.673 2.349 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -2.636 4.237 2.848 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -2.578 3.818 4.186 0.00 0.00 +0.119 A ATOM 31 N LIG 1 -3.680 3.823 4.975 0.00 0.00 -0.263 NA ATOM 32 C LIG 1 -4.847 4.251 4.454 0.00 0.00 +0.112 A ATOM 33 C LIG 1 -5.012 4.690 3.152 0.00 0.00 +0.035 A ATOM 34 C LIG 1 -1.613 4.311 1.840 0.00 0.00 +0.022 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 35 ATOM 35 C LIG 1 2.310 0.936 0.793 0.00 0.00 +0.138 C BRANCH 35 36 ATOM 36 N LIG 1 3.238 1.911 1.391 0.00 0.00 -0.320 NA ATOM 37 H LIG 1 3.715 1.498 2.189 0.00 0.00 +0.119 HD ATOM 38 H LIG 1 2.733 2.731 1.712 0.00 0.00 +0.119 HD ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 3.054 -0.320 0.306 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 4.203 -0.027 -0.669 0.00 0.00 +0.003 C BRANCH 40 41 ATOM 41 C LIG 1 4.904 -1.285 -1.202 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 5.428 -2.264 -0.136 0.00 0.00 +0.084 C BRANCH 42 43 ATOM 43 N LIG 1 6.185 -1.643 0.958 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 6.435 -2.623 2.029 0.00 0.00 +0.084 C ATOM 45 C LIG 1 7.117 -1.969 3.228 0.00 0.00 +0.015 C ATOM 46 C LIG 1 8.407 -1.270 2.824 0.00 0.00 +0.002 C ATOM 47 C LIG 1 8.160 -0.331 1.650 0.00 0.00 +0.015 C ATOM 48 C LIG 1 7.449 -1.046 0.498 0.00 0.00 +0.084 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 5 35 TORSDOF 12