REMARK Name = BDB043685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.108 0.610 0.932 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.853 0.068 -0.305 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.729 -0.959 -0.021 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.650 -1.412 0.884 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.722 0.556 -1.425 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.429 -1.718 -1.056 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.841 -2.139 -0.567 0.00 0.00 +0.147 C BRANCH 7 8 ATOM 8 C LIG 1 -4.796 -1.016 -0.145 0.00 0.00 +0.107 C ATOM 9 C LIG 1 -4.370 -0.256 1.096 0.00 0.00 +0.221 C ATOM 10 O LIG 1 -3.806 -0.756 2.060 0.00 0.00 -0.275 OA ATOM 11 N LIG 1 -4.796 1.065 0.959 0.00 0.00 -0.298 N ATOM 12 C LIG 1 -5.557 1.227 -0.264 0.00 0.00 +0.109 C ATOM 13 C LIG 1 -5.036 0.108 -1.148 0.00 0.00 +0.034 C BRANCH 11 14 ATOM 14 C LIG 1 -4.917 1.972 2.109 0.00 0.00 +0.076 C ATOM 15 C LIG 1 -4.507 3.415 1.761 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -5.109 4.417 2.742 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -6.639 4.401 2.688 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -7.224 3.033 2.331 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -6.311 1.887 2.766 0.00 0.00 +0.022 C ENDBRANCH 11 14 ENDBRANCH 7 8 BRANCH 7 20 ATOM 20 O LIG 1 -3.739 -3.108 0.490 0.00 0.00 -0.389 OA ATOM 21 H LIG 1 -3.634 -2.621 1.334 0.00 0.00 +0.210 HD ENDBRANCH 7 20 ENDBRANCH 6 7 BRANCH 6 22 ATOM 22 C LIG 1 -1.585 -2.964 -1.437 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 -0.654 -2.754 -2.661 0.00 0.00 -0.009 C ATOM 24 C LIG 1 -1.435 -2.657 -3.982 0.00 0.00 +0.003 C ATOM 25 C LIG 1 -2.140 -3.963 -4.368 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -1.380 -5.219 -3.942 0.00 0.00 +0.000 C ATOM 27 C LIG 1 0.112 -4.956 -3.797 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.408 -3.875 -2.754 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 6 22 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 29 C LIG 1 2.212 0.200 0.250 0.00 0.00 +0.234 C ATOM 30 N LIG 1 1.200 1.102 0.511 0.00 0.00 -0.302 N ATOM 31 H LIG 1 1.232 2.014 0.074 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 2.077 -1.007 0.458 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 3.502 0.815 -0.332 0.00 0.00 +0.166 C BRANCH 33 35 ATOM 34 C LIG 1 5.290 -0.433 0.806 0.00 0.00 +0.401 C ATOM 35 N LIG 1 4.538 -0.209 -0.307 0.00 0.00 -0.269 N ATOM 36 H LIG 1 4.383 -1.054 -0.842 0.00 0.00 +0.153 HD ATOM 37 O LIG 1 5.375 0.316 1.769 0.00 0.00 -0.226 OA BRANCH 34 38 ATOM 38 O LIG 1 5.898 -1.636 0.680 0.00 0.00 -0.445 OA BRANCH 38 40 ATOM 39 C LIG 1 5.929 -2.383 3.028 0.00 0.00 +0.055 C ATOM 40 C LIG 1 6.737 -2.153 1.744 0.00 0.00 +0.107 C ATOM 41 C LIG 1 7.234 -3.513 1.233 0.00 0.00 +0.055 C ATOM 42 C LIG 1 7.951 -1.249 1.985 0.00 0.00 +0.055 C ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 33 35 BRANCH 33 43 ATOM 43 C LIG 1 3.236 1.307 -1.765 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 4.396 2.044 -2.400 0.00 0.00 -0.045 A ATOM 45 C LIG 1 4.955 3.175 -1.791 0.00 0.00 +0.004 A ATOM 46 C LIG 1 6.009 3.860 -2.397 0.00 0.00 +0.000 A ATOM 47 C LIG 1 6.506 3.432 -3.626 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.950 2.316 -4.249 0.00 0.00 +0.000 A ATOM 49 C LIG 1 4.900 1.627 -3.642 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 29 33 ENDBRANCH 1 30 BRANCH 1 50 ATOM 50 C LIG 1 -0.975 1.703 1.569 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 -0.335 2.400 2.722 0.00 0.00 +0.038 A ATOM 52 N LIG 1 0.101 1.763 3.860 0.00 0.00 -0.348 N ATOM 53 H LIG 1 0.070 0.771 4.052 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 0.615 2.717 4.693 0.00 0.00 +0.196 A ATOM 55 N LIG 1 0.524 3.917 4.167 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 -0.063 3.734 2.943 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 17