REMARK Name = BDB043629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.370 2.646 -0.526 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.295 1.512 -0.525 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -1.735 1.309 -1.412 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.321 0.560 0.468 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -0.566 0.588 1.435 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.381 -0.527 0.299 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -2.088 -1.303 -1.005 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -2.591 -2.732 -1.026 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -1.903 -3.797 -0.376 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -2.447 -5.104 -0.443 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -1.788 -6.176 0.182 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.596 -5.981 0.876 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -0.049 -4.708 0.953 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -3.642 -5.329 -1.140 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -4.307 -4.285 -1.775 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.693 -3.633 0.337 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -3.783 -2.999 -1.722 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.758 0.180 0.319 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -5.028 -0.568 0.688 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -6.300 0.064 0.492 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -7.483 -0.649 0.815 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -8.743 -0.056 0.625 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -8.860 1.244 0.134 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.716 1.966 -0.177 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -7.396 -1.946 1.332 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -6.159 -2.538 1.558 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -6.459 1.382 -0.004 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -4.987 -1.851 1.252 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 1.030 2.133 -0.903 0.00 0.00 +0.235 C ATOM 30 N LIG 1 1.826 1.735 0.140 0.00 0.00 -0.308 N ATOM 31 H LIG 1 1.408 1.638 1.066 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 1.346 1.983 -2.085 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 3.143 1.114 -0.018 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 3.327 0.028 1.083 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 3.070 0.626 2.365 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 3.253 -0.038 3.051 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.393 -1.170 0.890 0.00 0.00 +0.129 C BRANCH 37 38 ATOM 38 C LIG 1 3.081 -2.238 0.067 0.00 0.00 +0.218 C ATOM 39 N LIG 1 3.927 -3.115 0.721 0.00 0.00 -0.297 N ATOM 40 C LIG 1 4.732 -4.055 -0.070 0.00 0.00 +0.139 C ATOM 41 C LIG 1 6.164 -4.122 0.500 0.00 0.00 +0.137 C ATOM 42 O LIG 1 6.217 -4.522 1.884 0.00 0.00 -0.373 OA ATOM 43 C LIG 1 4.972 -4.396 2.580 0.00 0.00 +0.179 C ATOM 44 C LIG 1 4.179 -3.149 2.168 0.00 0.00 +0.136 C ATOM 45 O LIG 1 2.916 -2.272 -1.152 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 46 C LIG 1 7.100 -5.031 -0.307 0.00 0.00 +0.048 C BRANCH 46 47 ATOM 47 C LIG 1 6.658 -6.496 -0.334 0.00 0.00 +0.080 C BRANCH 47 48 ATOM 48 N LIG 1 7.620 -7.322 -1.059 0.00 0.00 -0.330 NA ATOM 49 H LIG 1 7.785 -6.931 -1.986 0.00 0.00 +0.118 HD ATOM 50 H LIG 1 8.519 -7.289 -0.581 0.00 0.00 +0.118 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 51 ATOM 51 C LIG 1 4.252 2.183 0.122 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 4.332 3.204 -1.027 0.00 0.00 -0.009 C ATOM 53 C LIG 1 5.316 4.325 -0.677 0.00 0.00 +0.003 C ATOM 54 C LIG 1 5.306 5.436 -1.726 0.00 0.00 +0.000 C ATOM 55 C LIG 1 4.963 4.947 -3.133 0.00 0.00 +0.000 C ATOM 56 C LIG 1 5.400 3.508 -3.350 0.00 0.00 +0.000 C ATOM 57 C LIG 1 4.729 2.547 -2.364 0.00 0.00 +0.003 C ENDBRANCH 51 52 ENDBRANCH 33 51 ENDBRANCH 30 33 ENDBRANCH 1 29 BRANCH 1 58 ATOM 58 C LIG 1 -0.418 3.547 0.716 0.00 0.00 +0.120 C BRANCH 58 60 ATOM 59 C LIG 1 -2.890 4.477 1.153 0.00 0.00 -0.083 C ATOM 60 C LIG 1 -1.772 4.090 0.945 0.00 0.00 -0.098 C BRANCH 59 61 ATOM 61 C LIG 1 -4.265 4.908 1.420 0.00 0.00 +0.192 C BRANCH 61 62 ATOM 62 N LIG 1 -4.673 5.887 0.428 0.00 0.00 -0.316 N ATOM 63 H LIG 1 -4.170 5.853 -0.446 0.00 0.00 +0.149 HD BRANCH 62 64 ATOM 64 C LIG 1 -5.911 6.495 0.378 0.00 0.00 +0.131 C ATOM 65 S LIG 1 -7.142 6.259 1.484 0.00 0.00 -0.019 S BRANCH 64 67 ATOM 66 C LIG 1 -7.119 8.167 -1.060 0.00 0.00 +0.127 C ATOM 67 N LIG 1 -5.989 7.319 -0.727 0.00 0.00 -0.330 N ATOM 68 H LIG 1 -5.102 7.615 -1.105 0.00 0.00 +0.147 HD ENDBRANCH 64 67 ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 59 61 ENDBRANCH 58 60 ENDBRANCH 1 58 TORSDOF 23