REMARK Name = BDB037840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.245 2.212 -0.560 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.010 1.035 -0.468 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.500 -0.164 0.011 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.527 -1.136 -0.105 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.611 -0.564 -0.644 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.106 -0.301 0.537 0.00 0.00 +0.057 C ATOM 7 C LIG 1 0.762 0.699 -0.256 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -3.342 0.764 -0.711 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.134 2.110 -0.253 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.854 3.103 -0.086 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.466 -2.563 0.290 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.644 -3.302 0.387 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.628 -4.670 0.837 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.022 -5.221 0.760 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.907 -4.136 0.208 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.924 -5.824 -0.073 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -5.043 -2.845 0.202 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.386 -3.090 0.564 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -5.476 -1.941 1.290 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -5.825 -1.228 2.140 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -4.524 1.600 -0.900 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.586 2.333 -2.243 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.387 3.620 -2.125 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -6.507 3.399 -1.279 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -6.153 3.251 0.097 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.870 2.455 0.322 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.151 0.796 0.200 0.00 0.00 -0.303 N ATOM 28 H LIG 1 2.457 1.715 0.506 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.082 -0.165 -0.110 0.00 0.00 +0.214 C ATOM 30 O LIG 1 2.793 -1.202 -0.696 0.00 0.00 -0.276 OA BRANCH 29 31 ATOM 31 C LIG 1 4.473 0.164 0.399 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 5.577 -0.699 -0.252 0.00 0.00 +0.028 C ATOM 33 C LIG 1 6.919 -0.579 0.474 0.00 0.00 -0.041 A ATOM 34 C LIG 1 8.126 -0.384 -0.229 0.00 0.00 -0.044 A ATOM 35 C LIG 1 9.337 -0.272 0.476 0.00 0.00 +0.004 A ATOM 36 C LIG 1 9.371 -0.401 1.861 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.195 -0.651 2.557 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.163 -0.270 -1.731 0.00 0.00 +0.035 C ATOM 39 C LIG 1 6.939 -0.897 -2.385 0.00 0.00 +0.005 C ATOM 40 C LIG 1 6.984 -0.748 1.869 0.00 0.00 +0.004 A ATOM 41 C LIG 1 5.679 -0.331 -1.750 0.00 0.00 +0.009 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 42 ATOM 42 C LIG 1 0.077 -0.139 2.042 0.00 0.00 -0.001 C ATOM 43 C LIG 1 -1.000 -0.463 3.053 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -0.576 0.964 2.843 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 -1.193 3.972 -2.305 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -1.686 3.549 -0.925 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8