REMARK Name = BDB043612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.835 2.713 0.473 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 4.085 1.633 1.120 0.00 0.00 -0.308 N ATOM 3 H LIG 1 4.943 1.891 1.596 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 3.165 2.627 1.267 0.00 0.00 +0.234 C ATOM 5 O LIG 1 3.514 3.583 1.970 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.145 0.373 0.363 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.304 0.626 -1.165 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 5.592 1.178 -1.446 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 5.566 1.481 -2.377 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.101 -0.645 -1.999 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 2.611 -1.143 -3.852 0.00 0.00 -0.315 N ATOM 12 H LIG 1 2.439 -2.020 -3.379 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 3.543 -0.263 -3.356 0.00 0.00 +0.216 C ATOM 14 O LIG 1 3.896 0.761 -3.934 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 1.905 -0.910 -5.100 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 0.467 -0.405 -4.864 0.00 0.00 +0.003 C ATOM 17 C LIG 1 0.462 1.025 -4.304 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 -1.823 -0.236 -6.001 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -0.333 -0.494 -6.178 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 5.292 -0.515 0.907 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 5.198 -0.864 2.410 0.00 0.00 -0.015 C ATOM 22 C LIG 1 6.447 -1.638 2.841 0.00 0.00 +0.007 C ATOM 23 C LIG 1 3.946 -1.679 2.747 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.155 1.427 0.272 0.00 0.00 -0.304 N ATOM 25 H LIG 1 1.639 0.718 -0.247 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -0.122 1.168 0.733 0.00 0.00 +0.217 C ATOM 27 O LIG 1 -0.827 2.021 1.265 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -0.592 -0.280 0.535 0.00 0.00 +0.084 C BRANCH 28 29 ATOM 29 C LIG 1 -0.628 -0.585 -0.980 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 -0.987 -2.010 -1.355 0.00 0.00 -0.039 A ATOM 31 C LIG 1 -0.094 -3.107 -1.181 0.00 0.00 -0.015 A ATOM 32 C LIG 1 -0.511 -4.398 -1.596 0.00 0.00 -0.018 A ATOM 33 C LIG 1 0.348 -5.500 -1.448 0.00 0.00 +0.008 A ATOM 34 C LIG 1 1.618 -5.352 -0.894 0.00 0.00 +0.001 A ATOM 35 C LIG 1 2.045 -4.100 -0.477 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -1.785 -4.579 -2.150 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -2.652 -3.503 -2.311 0.00 0.00 +0.001 A ATOM 38 C LIG 1 1.199 -2.996 -0.618 0.00 0.00 +0.009 A ATOM 39 C LIG 1 -2.255 -2.230 -1.922 0.00 0.00 +0.004 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -1.983 -0.509 1.180 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -2.145 -0.374 2.692 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -3.454 -0.304 3.265 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -3.583 -0.165 4.672 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -4.854 -0.075 5.264 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -6.013 -0.124 4.492 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.912 -0.273 3.117 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -2.439 -0.115 5.478 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -1.170 -0.211 4.920 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -4.652 -0.362 2.514 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -1.026 -0.346 3.543 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 51 ATOM 51 C LIG 1 2.103 3.443 -0.867 0.00 0.00 +0.032 C BRANCH 51 52 ATOM 52 C LIG 1 1.538 4.877 -0.915 0.00 0.00 +0.002 C BRANCH 52 53 ATOM 53 C LIG 1 0.205 5.010 -1.665 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C LIG 1 -0.870 4.083 -1.116 0.00 0.00 +0.002 C BRANCH 54 55 ATOM 55 C LIG 1 -2.256 4.334 -1.706 0.00 0.00 +0.019 C BRANCH 55 56 ATOM 56 C LIG 1 -3.213 3.192 -1.354 0.00 0.00 +0.103 C BRANCH 56 57 ATOM 57 N LIG 1 -3.359 3.004 0.083 0.00 0.00 -0.327 N ATOM 58 H LIG 1 -2.521 2.698 0.578 0.00 0.00 +0.148 HD BRANCH 57 59 ATOM 59 C LIG 1 -4.341 3.529 0.896 0.00 0.00 +0.130 C ATOM 60 S LIG 1 -5.652 4.423 0.368 0.00 0.00 -0.019 S BRANCH 59 61 ATOM 61 N LIG 1 -4.106 3.194 2.212 0.00 0.00 -0.330 N ATOM 62 H LIG 1 -3.315 2.589 2.411 0.00 0.00 +0.147 HD ATOM 63 C LIG 1 -4.962 3.509 3.337 0.00 0.00 +0.127 C ENDBRANCH 59 61 ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 26