REMARK Name = BDB043599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.399 -2.050 1.261 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.038 -1.760 0.931 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.195 -1.938 -0.036 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.036 -1.548 1.778 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.939 -0.855 2.789 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.323 -1.099 1.160 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.522 -2.034 0.892 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.695 -2.831 -0.422 0.00 0.00 -0.015 C ATOM 9 C LIG 1 3.053 -1.974 -1.630 0.00 0.00 +0.007 C ATOM 10 C LIG 1 1.544 -3.780 -0.761 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 1.346 0.312 0.494 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 0.080 0.972 0.748 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 -0.116 0.858 1.702 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 2.453 1.221 1.046 0.00 0.00 +0.129 C BRANCH 14 17 ATOM 15 N LIG 1 4.812 1.675 0.812 0.00 0.00 -0.304 N ATOM 16 H LIG 1 4.786 1.931 1.797 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 3.672 1.298 0.152 0.00 0.00 +0.216 C ATOM 18 O LIG 1 3.648 1.074 -1.052 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 6.099 1.848 0.144 0.00 0.00 +0.159 C BRANCH 19 20 ATOM 20 C LIG 1 6.996 2.723 1.045 0.00 0.00 +0.234 C ATOM 21 N LIG 1 8.153 3.255 0.561 0.00 0.00 -0.310 N ATOM 22 H LIG 1 8.644 3.827 1.239 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 6.698 2.940 2.223 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 8.600 3.352 -0.817 0.00 0.00 +0.139 C BRANCH 24 25 ATOM 25 C LIG 1 10.055 2.986 -0.980 0.00 0.00 -0.030 A ATOM 26 C LIG 1 10.810 3.584 -2.002 0.00 0.00 +0.005 A ATOM 27 C LIG 1 12.146 3.231 -2.203 0.00 0.00 +0.000 A ATOM 28 C LIG 1 12.744 2.268 -1.392 0.00 0.00 +0.000 A ATOM 29 C LIG 1 12.003 1.650 -0.386 0.00 0.00 +0.000 A ATOM 30 C LIG 1 10.667 2.001 -0.185 0.00 0.00 +0.005 A ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 20 BRANCH 19 31 ATOM 31 C LIG 1 6.752 0.511 -0.259 0.00 0.00 +0.034 C BRANCH 31 33 ATOM 32 C LIG 1 7.321 -1.902 0.142 0.00 0.00 +0.007 C ATOM 33 C LIG 1 6.692 -0.648 0.759 0.00 0.00 -0.015 C ATOM 34 C LIG 1 7.378 -0.334 2.087 0.00 0.00 +0.007 C ENDBRANCH 31 33 ENDBRANCH 19 31 ENDBRANCH 15 19 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 35 ATOM 35 N LIG 1 -2.959 -0.969 0.444 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -2.317 -0.221 0.206 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -4.302 -0.675 0.507 0.00 0.00 +0.217 C ATOM 38 O LIG 1 -5.083 -1.421 1.098 0.00 0.00 -0.275 OA BRANCH 37 39 ATOM 39 C LIG 1 -4.807 0.546 -0.272 0.00 0.00 +0.084 C BRANCH 39 40 ATOM 40 C LIG 1 -6.046 1.168 0.438 0.00 0.00 +0.048 C BRANCH 40 41 ATOM 41 C LIG 1 -5.809 2.097 1.625 0.00 0.00 -0.039 A ATOM 42 C LIG 1 -6.478 3.357 1.757 0.00 0.00 -0.015 A ATOM 43 C LIG 1 -6.171 4.182 2.873 0.00 0.00 -0.018 A ATOM 44 C LIG 1 -6.786 5.437 3.027 0.00 0.00 +0.008 A ATOM 45 C LIG 1 -7.720 5.899 2.104 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -8.053 5.107 1.015 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -5.258 3.745 3.841 0.00 0.00 +0.008 A ATOM 48 C LIG 1 -4.659 2.497 3.739 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -7.445 3.858 0.849 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -4.941 1.679 2.652 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 39 40 BRANCH 39 51 ATOM 51 C LIG 1 -3.733 1.575 -0.686 0.00 0.00 +0.048 C BRANCH 51 52 ATOM 52 C LIG 1 -4.231 2.696 -1.581 0.00 0.00 -0.039 A ATOM 53 C LIG 1 -4.572 2.504 -2.951 0.00 0.00 -0.015 A ATOM 54 C LIG 1 -5.086 3.604 -3.687 0.00 0.00 -0.018 A ATOM 55 C LIG 1 -5.452 3.444 -5.034 0.00 0.00 +0.008 A ATOM 56 C LIG 1 -5.310 2.217 -5.679 0.00 0.00 +0.001 A ATOM 57 C LIG 1 -4.791 1.134 -4.983 0.00 0.00 +0.001 A ATOM 58 C LIG 1 -5.229 4.856 -3.072 0.00 0.00 +0.008 A ATOM 59 C LIG 1 -4.863 5.042 -1.743 0.00 0.00 +0.001 A ATOM 60 C LIG 1 -4.425 1.277 -3.641 0.00 0.00 +0.009 A ATOM 61 C LIG 1 -4.362 3.974 -1.008 0.00 0.00 +0.004 A ENDBRANCH 51 52 ENDBRANCH 39 51 ENDBRANCH 37 39 ENDBRANCH 1 35 BRANCH 1 62 ATOM 62 C LIG 1 -2.304 -3.386 0.505 0.00 0.00 +0.032 C BRANCH 62 63 ATOM 63 C LIG 1 -3.667 -4.030 0.237 0.00 0.00 +0.004 C BRANCH 63 64 ATOM 64 C LIG 1 -3.517 -5.418 -0.391 0.00 0.00 +0.021 C BRANCH 64 65 ATOM 65 C LIG 1 -4.862 -6.049 -0.763 0.00 0.00 +0.115 C BRANCH 65 66 ATOM 66 N LIG 1 -5.673 -6.304 0.416 0.00 0.00 -0.355 N ATOM 67 H LIG 1 -6.116 -5.462 0.773 0.00 0.00 +0.162 HD BRANCH 66 68 ATOM 68 C LIG 1 -5.450 -7.292 1.320 0.00 0.00 +0.214 C ATOM 69 N LIG 1 -5.748 -7.127 2.570 0.00 0.00 -0.267 NA ATOM 70 H LIG 1 -6.202 -6.219 2.696 0.00 0.00 +0.190 HD BRANCH 68 71 ATOM 71 N LIG 1 -4.788 -8.422 0.959 0.00 0.00 -0.197 N ATOM 72 H LIG 1 -4.424 -8.850 1.801 0.00 0.00 +0.197 HD BRANCH 71 73 ATOM 73 N LIG 1 -5.516 -9.333 0.268 0.00 0.00 +0.133 N ATOM 74 O LIG 1 -5.338 -10.492 0.653 0.00 0.00 -0.108 OA ATOM 75 O LIG 1 -6.207 -8.968 -0.685 0.00 0.00 -0.108 OA ENDBRANCH 71 73 ENDBRANCH 68 71 ENDBRANCH 66 68 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 1 62 TORSDOF 28