REMARK Name = BDB056825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.457 -0.729 2.169 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.018 -1.348 2.376 0.00 0.00 +0.043 C ATOM 3 C LIG 1 -0.130 -1.300 1.127 0.00 0.00 +0.114 C ATOM 4 N LIG 1 1.265 -1.683 1.367 0.00 0.00 -0.301 N ATOM 5 C LIG 1 2.131 -1.609 0.280 0.00 0.00 +0.216 C ATOM 6 O LIG 1 1.764 -1.170 -0.811 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 1.560 -2.332 2.639 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.088 -1.484 3.816 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.228 -0.740 3.555 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 3.560 -2.080 0.499 0.00 0.00 +0.098 C BRANCH 10 11 ATOM 11 C LIG 1 4.414 -1.917 -0.762 0.00 0.00 +0.039 C BRANCH 11 12 ATOM 12 C LIG 1 5.831 -2.485 -0.614 0.00 0.00 +0.161 C BRANCH 12 13 ATOM 13 N LIG 1 6.660 -1.718 0.341 0.00 0.00 -0.318 NA ATOM 14 H LIG 1 6.857 -0.803 -0.071 0.00 0.00 +0.119 HD ATOM 15 H LIG 1 6.150 -1.544 1.202 0.00 0.00 +0.119 HD ENDBRANCH 12 13 BRANCH 12 16 ATOM 16 C LIG 1 6.492 -2.521 -2.002 0.00 0.00 +0.324 C ATOM 17 O LIG 1 6.457 -3.486 -2.755 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 7.053 -1.315 -2.305 0.00 0.00 -0.459 OA BRANCH 18 19 ATOM 19 C LIG 1 7.642 -1.264 -3.605 0.00 0.00 +0.267 C BRANCH 19 20 ATOM 20 C LIG 1 8.220 0.116 -3.793 0.00 0.00 -0.010 A ATOM 21 C LIG 1 9.413 0.475 -3.150 0.00 0.00 +0.007 A ATOM 22 C LIG 1 9.945 1.755 -3.308 0.00 0.00 +0.000 A ATOM 23 C LIG 1 9.288 2.690 -4.106 0.00 0.00 +0.000 A ATOM 24 C LIG 1 8.097 2.347 -4.743 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.562 1.067 -4.585 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 27 ATOM 26 C LIG 1 -3.438 -1.281 -0.261 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -3.256 -1.565 1.126 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -3.832 -2.778 1.610 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -4.560 -3.656 0.805 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -4.739 -3.361 -0.532 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -4.186 -2.197 -1.046 0.00 0.00 +0.131 A ATOM 32 F LIG 1 -4.378 -1.953 -2.354 0.00 0.00 -0.205 F BRANCH 26 35 ATOM 33 C LIG 1 -3.279 2.131 -1.931 0.00 0.00 -0.047 A ATOM 34 C LIG 1 -3.734 1.020 -1.203 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -2.923 -0.110 -0.996 0.00 0.00 -0.015 A ATOM 36 C LIG 1 -1.671 -0.136 -1.626 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -1.206 0.961 -2.355 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.003 2.093 -2.500 0.00 0.00 +0.003 A BRANCH 33 40 ATOM 39 C LIG 1 -5.107 3.146 -3.315 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -4.172 3.328 -2.129 0.00 0.00 +0.032 C ENDBRANCH 33 40 ENDBRANCH 26 35 ENDBRANCH 1 27 BRANCH 1 41 ATOM 41 O LIG 1 -3.142 -0.879 3.440 0.00 0.00 -0.384 OA ATOM 42 H LIG 1 -2.769 -1.636 3.919 0.00 0.00 +0.211 HD ENDBRANCH 1 41 BRANCH 1 43 ATOM 43 C LIG 1 -2.432 0.810 1.980 0.00 0.00 +0.041 C BRANCH 43 44 ATOM 44 C LIG 1 -3.799 1.523 2.037 0.00 0.00 +0.022 C BRANCH 44 45 ATOM 45 C LIG 1 -4.305 1.814 3.452 0.00 0.00 +0.107 C BRANCH 45 46 ATOM 46 N LIG 1 -5.388 2.775 3.430 0.00 0.00 -0.281 N ATOM 47 H LIG 1 -5.189 3.765 3.432 0.00 0.00 +0.152 HD ATOM 48 C LIG 1 -6.681 2.431 3.184 0.00 0.00 +0.400 C ATOM 49 O LIG 1 -7.106 1.295 3.044 0.00 0.00 -0.226 OA BRANCH 48 50 ATOM 50 O LIG 1 -7.428 3.561 3.109 0.00 0.00 -0.454 OA ATOM 51 C LIG 1 -8.811 3.320 2.849 0.00 0.00 +0.282 C ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18