REMARK Name = BDB043598 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.898 -0.251 0.254 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.671 -0.726 -0.558 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.299 0.234 -0.752 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.017 1.200 -0.626 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.551 -1.893 -0.932 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 1.480 0.010 -1.597 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.179 1.359 -1.895 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 1.454 2.212 -2.969 0.00 0.00 -0.009 C ATOM 9 C LIG 1 1.627 1.670 -4.401 0.00 0.00 +0.003 C ATOM 10 C LIG 1 3.036 1.865 -4.955 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.499 3.315 -4.846 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.359 3.856 -3.426 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.932 3.678 -2.912 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.418 -1.125 -1.070 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 3.676 -1.174 -1.752 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 3.496 -1.198 -2.707 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.647 -1.245 0.444 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 3.358 -0.093 1.144 0.00 0.00 +0.218 C ATOM 19 N LIG 1 3.664 -0.287 2.488 0.00 0.00 -0.297 N ATOM 20 C LIG 1 4.555 0.670 3.170 0.00 0.00 +0.139 C ATOM 21 C LIG 1 5.436 -0.045 4.214 0.00 0.00 +0.137 C ATOM 22 O LIG 1 4.649 -0.740 5.217 0.00 0.00 -0.373 OA ATOM 23 C LIG 1 3.353 -1.157 4.774 0.00 0.00 +0.179 C ATOM 24 C LIG 1 3.289 -1.464 3.276 0.00 0.00 +0.136 C ATOM 25 O LIG 1 3.644 0.961 0.578 0.00 0.00 -0.276 OA BRANCH 21 26 ATOM 26 C LIG 1 6.386 0.869 4.997 0.00 0.00 +0.048 C BRANCH 26 27 ATOM 27 C LIG 1 7.490 1.521 4.171 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 7.010 2.638 3.369 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 6.784 3.441 3.960 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 7.773 2.953 2.765 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 N LIG 1 -2.994 -1.157 -0.114 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.762 -2.137 0.012 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -3.813 -0.852 -1.191 0.00 0.00 +0.238 C ATOM 34 O LIG 1 -3.760 0.229 -1.772 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.741 -1.973 -1.607 0.00 0.00 +0.220 C BRANCH 35 36 ATOM 36 S LIG 1 -6.354 -1.688 -0.833 0.00 0.00 -0.015 S ATOM 37 O LIG 1 -7.379 -1.722 -1.865 0.00 0.00 -0.173 OA ATOM 38 O LIG 1 -6.277 -0.524 0.033 0.00 0.00 -0.173 OA BRANCH 36 39 ATOM 39 C LIG 1 -6.655 -3.128 0.275 0.00 0.00 +0.080 C ATOM 40 C LIG 1 -6.713 -4.435 -0.523 0.00 0.00 +0.035 C ATOM 41 C LIG 1 -8.019 -2.917 0.960 0.00 0.00 +0.035 C ATOM 42 C LIG 1 -5.562 -3.217 1.349 0.00 0.00 +0.035 C ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 43 ATOM 43 C LIG 1 -4.811 -2.026 -3.141 0.00 0.00 +0.070 C BRANCH 43 44 ATOM 44 C LIG 1 -5.108 -3.419 -3.656 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -4.112 -4.410 -3.635 0.00 0.00 +0.004 A ATOM 46 C LIG 1 -4.404 -5.716 -4.035 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -5.689 -6.042 -4.465 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -6.677 -5.057 -4.525 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.387 -3.754 -4.114 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 50 ATOM 50 C LIG 1 -1.655 -0.341 1.771 0.00 0.00 +0.032 C BRANCH 50 51 ATOM 51 C LIG 1 -0.532 0.535 2.337 0.00 0.00 +0.004 C BRANCH 51 52 ATOM 52 C LIG 1 -0.760 2.036 2.152 0.00 0.00 +0.019 C BRANCH 52 53 ATOM 53 C LIG 1 0.452 2.845 2.620 0.00 0.00 +0.103 C BRANCH 53 54 ATOM 54 N LIG 1 0.251 4.261 2.364 0.00 0.00 -0.327 N ATOM 55 H LIG 1 -0.709 4.595 2.356 0.00 0.00 +0.148 HD BRANCH 54 56 ATOM 56 C LIG 1 1.142 5.279 2.543 0.00 0.00 +0.130 C ATOM 57 S LIG 1 0.537 6.838 2.550 0.00 0.00 -0.019 S BRANCH 56 59 ATOM 58 C LIG 1 3.552 5.847 2.888 0.00 0.00 +0.127 C ATOM 59 N LIG 1 2.447 4.916 2.733 0.00 0.00 -0.330 N ATOM 60 H LIG 1 2.714 4.003 2.388 0.00 0.00 +0.147 HD ENDBRANCH 56 59 ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 24