REMARK Name = BDB042837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.144 0.551 -2.637 0.00 0.00 +0.280 A ATOM 2 C LIG 1 0.748 0.632 -2.711 0.00 0.00 +0.187 A ATOM 3 N LIG 1 0.155 0.343 -3.894 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 0.957 -0.040 -4.901 0.00 0.00 +0.247 A ATOM 5 N LIG 1 2.296 -0.157 -4.844 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 2.906 0.136 -3.682 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.084 1.025 -1.683 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -1.535 0.892 -1.845 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -2.081 0.872 -0.420 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -3.540 1.340 -0.219 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -3.700 0.261 0.796 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -2.623 -0.491 0.080 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.995 1.514 0.436 0.00 0.00 +0.030 C ATOM 14 C LIG 1 0.290 1.084 -0.271 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -5.013 -0.427 0.696 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -6.184 0.417 1.314 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -6.495 1.712 0.555 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -5.991 0.738 2.801 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -4.894 -1.823 1.389 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 -6.180 -2.664 1.351 0.00 0.00 +0.016 C BRANCH 20 21 ATOM 21 C LIG 1 -6.001 -4.075 1.919 0.00 0.00 +0.078 C BRANCH 21 22 ATOM 22 N LIG 1 -5.141 -4.906 1.086 0.00 0.00 -0.330 NA ATOM 23 H LIG 1 -4.182 -4.562 1.129 0.00 0.00 +0.118 HD ATOM 24 H LIG 1 -5.113 -5.850 1.471 0.00 0.00 +0.118 HD ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 25 ATOM 25 O LIG 1 2.810 0.818 -1.466 0.00 0.00 -0.434 OA BRANCH 25 27 ATOM 26 C LIG 1 4.516 1.943 -0.283 0.00 0.00 +0.082 A ATOM 27 C LIG 1 3.735 1.839 -1.446 0.00 0.00 +0.143 A ATOM 28 C LIG 1 3.911 2.789 -2.461 0.00 0.00 +0.050 A ATOM 29 C LIG 1 4.855 3.810 -2.308 0.00 0.00 +0.042 A ATOM 30 C LIG 1 5.605 3.897 -1.138 0.00 0.00 +0.124 A ATOM 31 F LIG 1 6.494 4.888 -0.997 0.00 0.00 -0.205 F ATOM 32 C LIG 1 5.438 2.979 -0.113 0.00 0.00 +0.055 A BRANCH 26 34 ATOM 33 N LIG 1 5.098 -0.148 0.911 0.00 0.00 -0.295 N ATOM 34 C LIG 1 4.305 1.004 0.831 0.00 0.00 +0.250 C ATOM 35 O LIG 1 3.428 1.303 1.638 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 4.786 -1.096 2.002 0.00 0.00 +0.070 C ATOM 37 C LIG 1 3.763 -2.137 1.540 0.00 0.00 +0.028 C ATOM 38 C LIG 1 6.018 -1.768 2.609 0.00 0.00 +0.028 C ENDBRANCH 33 36 BRANCH 33 40 ATOM 39 C LIG 1 7.431 -0.057 0.031 0.00 0.00 +0.024 C ATOM 40 C LIG 1 6.012 -0.572 -0.162 0.00 0.00 +0.105 C ENDBRANCH 33 40 ENDBRANCH 26 34 ENDBRANCH 25 27 ENDBRANCH 1 25 TORSDOF 12