REMARK Name = BDB048881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.030 1.336 -0.022 0.00 0.00 +0.127 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.161 0.708 -0.837 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -1.507 1.253 -0.051 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.184 0.447 -0.916 0.00 0.00 +0.216 C ATOM 5 O LIG 1 0.659 -0.372 -1.696 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.162 -0.135 -1.481 0.00 0.00 +0.161 C BRANCH 6 9 ATOM 7 N LIG 1 -4.193 -1.335 -0.739 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -4.227 -1.661 -1.698 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -3.301 -0.325 -0.453 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.404 0.395 0.541 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.454 -1.440 0.011 0.00 0.00 +0.186 C BRANCH 11 12 ATOM 12 C LIG 1 -6.482 -0.587 -0.736 0.00 0.00 +0.328 C ATOM 13 O LIG 1 -6.551 -0.525 -1.960 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C LIG 1 -8.305 0.857 -0.496 0.00 0.00 +0.280 C ATOM 15 O LIG 1 -7.301 0.063 0.131 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -5.926 -2.896 0.063 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 -7.138 -3.102 0.939 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -7.019 -3.065 2.335 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -8.145 -3.223 3.144 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.399 -3.418 2.568 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -9.527 -3.466 1.181 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -8.403 -3.306 0.370 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 23 ATOM 23 C LIG 1 -2.689 0.458 -2.808 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -3.265 1.868 -2.646 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -1.609 0.461 -3.893 0.00 0.00 +0.009 C ENDBRANCH 6 23 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 2.134 0.542 0.677 0.00 0.00 +0.125 C BRANCH 26 27 ATOM 27 O LIG 1 1.549 -0.213 1.744 0.00 0.00 -0.391 OA ATOM 28 H LIG 1 1.231 0.400 2.430 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 3.202 1.488 1.258 0.00 0.00 +0.054 C BRANCH 29 30 ATOM 30 C LIG 1 4.440 0.727 1.781 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 N LIG 1 5.337 0.372 0.687 0.00 0.00 -0.311 N ATOM 32 H LIG 1 5.073 0.681 -0.250 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 6.269 -0.628 0.800 0.00 0.00 +0.230 C ATOM 34 O LIG 1 6.417 -1.271 1.843 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 7.149 -0.960 -0.435 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 N LIG 1 7.040 -2.415 -0.714 0.00 0.00 -0.320 NA ATOM 37 H LIG 1 6.065 -2.613 -0.944 0.00 0.00 +0.119 HD ATOM 38 H LIG 1 7.183 -2.890 0.184 0.00 0.00 +0.119 HD ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 6.989 -0.098 -1.694 0.00 0.00 +0.084 C BRANCH 39 40 ATOM 40 C LIG 1 5.658 -0.195 -2.360 0.00 0.00 +0.061 A ATOM 41 N LIG 1 4.674 0.727 -2.066 0.00 0.00 -0.241 NA ATOM 42 C LIG 1 3.646 0.376 -2.803 0.00 0.00 +0.196 A ATOM 43 N LIG 1 3.902 -0.755 -3.524 0.00 0.00 -0.351 N ATOM 44 H LIG 1 3.249 -1.218 -4.141 0.00 0.00 +0.166 HD ATOM 45 C LIG 1 5.193 -1.119 -3.272 0.00 0.00 +0.107 A ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 46 ATOM 46 C LIG 1 5.187 1.485 2.905 0.00 0.00 +0.025 C BRANCH 46 47 ATOM 47 C LIG 1 6.145 2.629 2.507 0.00 0.00 -0.015 C ATOM 48 C LIG 1 6.862 3.143 3.761 0.00 0.00 +0.007 C ATOM 49 C LIG 1 5.454 3.796 1.808 0.00 0.00 +0.007 C ENDBRANCH 46 47 ENDBRANCH 30 46 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 20