REMARK Name = BDB058312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.000 1.298 -2.140 0.00 0.00 +0.161 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.017 0.720 -0.767 0.00 0.00 +0.113 A ATOM 3 N LIG 1 -0.892 0.357 -1.462 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -0.522 -0.977 -1.518 0.00 0.00 +0.258 A ATOM 5 O LIG 1 0.399 -1.400 -2.218 0.00 0.00 -0.267 OA ATOM 6 C LIG 1 -1.282 -1.917 -0.658 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -2.340 -1.424 0.011 0.00 0.00 +0.055 A ATOM 8 N LIG 1 -2.721 -0.109 -0.067 0.00 0.00 -0.238 NA BRANCH 7 9 ATOM 9 C LIG 1 -3.235 -2.279 0.907 0.00 0.00 +0.032 C ATOM 10 C LIG 1 -2.935 -2.005 2.382 0.00 0.00 +0.014 C ATOM 11 C LIG 1 -4.724 -2.062 0.610 0.00 0.00 +0.014 C ENDBRANCH 7 9 BRANCH 2 12 ATOM 12 C LIG 1 -2.538 2.150 -0.825 0.00 0.00 +0.074 C BRANCH 12 13 ATOM 13 C LIG 1 -3.305 2.436 -2.119 0.00 0.00 +0.007 C BRANCH 13 15 ATOM 14 C LIG 1 -5.636 1.869 -1.232 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -4.589 1.621 -2.307 0.00 0.00 -0.003 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 6 16 ATOM 16 C LIG 1 -0.746 -3.321 -0.618 0.00 0.00 +0.162 C BRANCH 16 17 ATOM 17 C LIG 1 -1.190 -4.082 -1.843 0.00 0.00 +0.309 C ATOM 18 O LIG 1 -2.084 -3.795 -2.623 0.00 0.00 -0.251 OA BRANCH 17 19 ATOM 19 O LIG 1 -0.503 -5.234 -2.002 0.00 0.00 -0.480 OA ATOM 20 H LIG 1 -0.883 -5.620 -2.819 0.00 0.00 +0.295 HD ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 1.288 1.491 -1.359 0.00 0.00 -0.028 A ATOM 22 C LIG 1 1.279 2.085 -0.090 0.00 0.00 +0.006 A ATOM 23 C LIG 1 2.444 2.134 0.677 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.643 1.587 0.196 0.00 0.00 -0.017 A ATOM 25 C LIG 1 3.666 1.057 -1.102 0.00 0.00 +0.009 A ATOM 26 C LIG 1 2.499 1.004 -1.868 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 4.826 1.498 1.060 0.00 0.00 -0.007 A ATOM 28 C LIG 1 4.902 0.643 2.184 0.00 0.00 +0.028 A ATOM 29 C LIG 1 6.047 0.663 3.001 0.00 0.00 +0.012 A ATOM 30 C LIG 1 7.123 1.497 2.700 0.00 0.00 +0.001 A ATOM 31 C LIG 1 7.066 2.325 1.585 0.00 0.00 +0.001 A ATOM 32 C LIG 1 5.929 2.328 0.775 0.00 0.00 +0.009 A BRANCH 28 33 ATOM 33 C LIG 1 3.833 -0.299 2.589 0.00 0.00 +0.183 A ATOM 34 N LIG 1 3.025 -0.895 1.701 0.00 0.00 -0.271 N ATOM 35 H LIG 1 2.980 -0.796 0.701 0.00 0.00 +0.174 HD ATOM 36 C LIG 1 2.175 -1.663 2.396 0.00 0.00 +0.440 A ATOM 37 O LIG 1 1.269 -2.337 1.931 0.00 0.00 -0.221 OA ATOM 38 O LIG 1 2.494 -1.566 3.727 0.00 0.00 -0.295 OA ATOM 39 N LIG 1 3.596 -0.657 3.809 0.00 0.00 -0.054 NA ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 1 21 TORSDOF 11