REMARK Name = BDB044455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.367 -0.625 0.329 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.790 -0.200 1.145 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.890 -0.192 -0.052 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.546 -0.753 -0.928 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.983 -1.829 -0.213 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.432 -1.547 -0.707 0.00 0.00 +0.139 C BRANCH 6 7 ATOM 7 O LIG 1 -2.913 -2.657 -1.480 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -2.294 -2.784 -2.223 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -3.441 -1.273 0.422 0.00 0.00 +0.073 C BRANCH 9 11 ATOM 10 C LIG 1 -5.937 -1.301 0.121 0.00 0.00 +0.017 C ATOM 11 C LIG 1 -4.748 -0.709 -0.084 0.00 0.00 +0.010 C BRANCH 11 12 ATOM 12 C LIG 1 -4.659 0.618 -0.767 0.00 0.00 +0.240 C ATOM 13 N LIG 1 -5.503 0.761 -1.839 0.00 0.00 -0.312 N ATOM 14 H LIG 1 -5.955 -0.077 -2.183 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -3.826 1.448 -0.422 0.00 0.00 -0.271 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.411 1.899 -2.726 0.00 0.00 +0.105 C BRANCH 16 17 ATOM 17 C LIG 1 -6.688 2.116 -3.538 0.00 0.00 +0.022 C BRANCH 17 18 ATOM 18 C LIG 1 -7.884 2.746 -2.794 0.00 0.00 -0.016 C ATOM 19 C LIG 1 -7.586 4.169 -2.320 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -8.391 1.896 -1.629 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -0.833 -3.063 0.712 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 -0.982 -2.823 2.233 0.00 0.00 -0.009 C ATOM 23 C LIG 1 -1.570 -4.081 2.906 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -1.303 -4.092 4.405 0.00 0.00 +0.000 C ATOM 25 C LIG 1 0.195 -4.138 4.712 0.00 0.00 +0.000 C ATOM 26 C LIG 1 1.055 -3.541 3.600 0.00 0.00 +0.000 C ATOM 27 C LIG 1 0.348 -2.390 2.892 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 1 5 BRANCH 3 28 ATOM 28 C LIG 1 1.384 1.054 0.724 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 2.789 1.300 0.421 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.958 1.713 -0.497 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 3.785 0.577 1.030 0.00 0.00 +0.234 C ATOM 32 O LIG 1 3.575 -0.180 1.980 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 5.179 0.746 0.398 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 N LIG 1 6.168 0.352 1.406 0.00 0.00 -0.304 N ATOM 35 H LIG 1 6.014 -0.564 1.812 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 6.714 1.295 2.247 0.00 0.00 +0.211 C ATOM 37 O LIG 1 6.551 2.504 2.125 0.00 0.00 -0.276 OA ATOM 38 C LIG 1 7.533 0.710 3.366 0.00 0.00 +0.109 C ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 C LIG 1 5.260 -0.134 -0.858 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 6.530 0.079 -1.650 0.00 0.00 -0.045 A ATOM 41 C LIG 1 6.694 1.232 -2.429 0.00 0.00 +0.004 A ATOM 42 C LIG 1 7.871 1.438 -3.149 0.00 0.00 +0.000 A ATOM 43 C LIG 1 8.894 0.492 -3.099 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.741 -0.659 -2.330 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.564 -0.865 -1.607 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 46 ATOM 46 C LIG 1 0.517 2.282 0.413 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 0.501 2.644 -1.034 0.00 0.00 +0.061 A ATOM 48 N LIG 1 1.674 2.909 -1.707 0.00 0.00 -0.241 NA ATOM 49 C LIG 1 1.313 3.190 -2.938 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -0.043 3.113 -3.093 0.00 0.00 -0.351 N ATOM 51 H LIG 1 -0.552 3.280 -3.949 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -0.576 2.760 -1.885 0.00 0.00 +0.107 A ENDBRANCH 46 47 ENDBRANCH 28 46 ENDBRANCH 3 28 TORSDOF 19