REMARK Name = BDB026596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.721 1.728 0.533 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 2.796 0.979 1.114 0.00 0.00 -0.368 OA BRANCH 2 3 ATOM 3 C LIG 1 2.657 -0.426 0.985 0.00 0.00 +0.255 C BRANCH 3 6 ATOM 4 N LIG 1 1.558 -2.445 1.993 0.00 0.00 -0.302 N ATOM 5 H LIG 1 1.129 -2.820 2.828 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 1.969 -1.147 2.158 0.00 0.00 +0.239 C ATOM 7 O LIG 1 1.768 -0.631 3.257 0.00 0.00 -0.273 OA BRANCH 4 8 ATOM 8 C LIG 1 1.382 -3.163 0.732 0.00 0.00 +0.164 C BRANCH 8 11 ATOM 9 C LIG 1 -2.295 -2.138 -0.122 0.00 0.00 +0.164 C ATOM 10 N LIG 1 -1.100 -2.486 0.641 0.00 0.00 -0.286 N ATOM 11 C LIG 1 0.070 -2.770 -0.024 0.00 0.00 +0.237 C ATOM 12 O LIG 1 0.066 -2.817 -1.262 0.00 0.00 -0.274 OA ATOM 13 C LIG 1 -1.353 -2.311 2.068 0.00 0.00 +0.140 C ATOM 14 C LIG 1 -2.851 -2.000 2.196 0.00 0.00 +0.134 C ATOM 15 C LIG 1 -3.433 -2.421 0.849 0.00 0.00 +0.065 C BRANCH 9 18 ATOM 16 N LIG 1 -3.324 -0.297 -1.364 0.00 0.00 -0.310 N ATOM 17 H LIG 1 -3.849 -1.025 -1.833 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 -2.284 -0.646 -0.531 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -1.468 0.167 -0.103 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -3.473 1.048 -1.870 0.00 0.00 +0.139 C BRANCH 20 24 ATOM 21 C LIG 1 -7.671 1.927 -2.422 0.00 0.00 -0.010 A ATOM 22 C LIG 1 -7.083 2.019 -1.155 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -5.724 1.740 -0.983 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -4.929 1.367 -2.076 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -5.519 1.263 -3.341 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -6.879 1.544 -3.513 0.00 0.00 +0.009 A BRANCH 21 29 ATOM 27 C LIG 1 -10.235 0.409 -1.169 0.00 0.00 +0.067 C ATOM 28 C LIG 1 -10.212 1.602 -2.057 0.00 0.00 +0.053 A ATOM 29 C LIG 1 -9.092 2.224 -2.593 0.00 0.00 +0.042 A ATOM 30 S LIG 1 -9.583 3.553 -3.567 0.00 0.00 -0.075 S ATOM 31 C LIG 1 -11.217 3.208 -3.195 0.00 0.00 +0.156 A ATOM 32 N LIG 1 -11.426 2.177 -2.407 0.00 0.00 -0.252 NA ENDBRANCH 21 29 ENDBRANCH 20 24 ENDBRANCH 16 20 ENDBRANCH 9 18 BRANCH 14 33 ATOM 33 O LIG 1 -3.447 -2.743 3.246 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 -4.382 -2.478 3.307 0.00 0.00 +0.210 HD ENDBRANCH 14 33 ENDBRANCH 8 11 BRANCH 8 35 ATOM 35 C LIG 1 1.570 -4.711 0.894 0.00 0.00 -0.011 C ATOM 36 C LIG 1 2.923 -4.999 1.581 0.00 0.00 +0.013 C ATOM 37 C LIG 1 0.456 -5.372 1.724 0.00 0.00 +0.013 C ATOM 38 C LIG 1 1.603 -5.393 -0.492 0.00 0.00 +0.013 C ENDBRANCH 8 35 ENDBRANCH 4 8 ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 39 ATOM 39 C LIG 1 0.704 2.169 1.583 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 O LIG 1 1.234 3.274 2.329 0.00 0.00 -0.375 OA BRANCH 40 41 ATOM 41 C LIG 1 0.495 3.532 3.527 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 C LIG 1 1.030 2.709 4.701 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 O LIG 1 2.252 3.290 5.172 0.00 0.00 -0.375 OA BRANCH 43 44 ATOM 44 C LIG 1 2.854 2.538 6.230 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 C LIG 1 3.693 1.360 5.724 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 O LIG 1 4.899 1.833 5.116 0.00 0.00 -0.374 OA BRANCH 46 47 ATOM 47 C LIG 1 4.815 1.861 3.686 0.00 0.00 +0.201 C BRANCH 47 48 ATOM 48 C LIG 1 6.002 2.656 3.145 0.00 0.00 +0.257 C BRANCH 48 49 ATOM 49 O LIG 1 6.145 2.523 1.731 0.00 0.00 -0.488 OA BRANCH 49 50 ATOM 50 C LIG 1 5.529 3.440 0.933 0.00 0.00 +0.139 A ATOM 51 C LIG 1 5.928 3.453 -0.399 0.00 0.00 +0.156 A ATOM 52 N LIG 1 5.423 4.274 -1.353 0.00 0.00 -0.253 NA ATOM 53 C LIG 1 4.436 5.120 -0.970 0.00 0.00 +0.079 A ATOM 54 C LIG 1 3.973 5.179 0.344 0.00 0.00 +0.030 A ATOM 55 C LIG 1 4.529 4.331 1.303 0.00 0.00 +0.049 A BRANCH 53 56 ATOM 56 C LIG 1 3.802 5.978 -2.044 0.00 0.00 +0.284 C BRANCH 56 57 ATOM 57 O LIG 1 2.386 5.770 -2.160 0.00 0.00 -0.486 OA BRANCH 57 58 ATOM 58 C LIG 1 1.968 4.542 -2.606 0.00 0.00 +0.123 A ATOM 59 C LIG 1 2.725 3.676 -3.409 0.00 0.00 +0.077 A ATOM 60 C LIG 1 2.165 2.438 -3.755 0.00 0.00 +0.115 A ATOM 61 C LIG 1 0.899 2.115 -3.299 0.00 0.00 +0.157 A ATOM 62 O LIG 1 0.609 0.858 -3.738 0.00 0.00 -0.424 OA ATOM 63 C LIG 1 1.717 0.486 -4.457 0.00 0.00 +0.292 A ATOM 64 C LIG 1 0.103 2.949 -2.528 0.00 0.00 +0.052 A ATOM 65 N LIG 1 2.659 1.405 -4.507 0.00 0.00 -0.195 NA ATOM 66 C LIG 1 0.671 4.187 -2.198 0.00 0.00 +0.049 A BRANCH 63 67 ATOM 67 N LIG 1 1.707 -0.733 -5.035 0.00 0.00 -0.276 N ATOM 68 C LIG 1 2.870 -1.137 -5.842 0.00 0.00 +0.183 C ATOM 69 C LIG 1 3.331 -2.549 -5.611 0.00 0.00 +0.127 A ATOM 70 N LIG 1 2.728 -3.336 -4.664 0.00 0.00 -0.332 N ATOM 71 C LIG 1 3.333 -4.556 -4.662 0.00 0.00 +0.107 A ATOM 72 C LIG 1 4.296 -4.461 -5.639 0.00 0.00 +0.130 A ATOM 73 C LIG 1 1.630 -2.881 -3.835 0.00 0.00 +0.142 C ATOM 74 N LIG 1 4.282 -3.221 -6.230 0.00 0.00 -0.239 NA ATOM 75 C LIG 1 0.825 -1.799 -4.561 0.00 0.00 +0.131 C ENDBRANCH 63 67 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 27