REMARK Name = BDB042898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.836 1.145 0.060 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.292 1.300 1.380 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.884 2.446 1.775 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -4.099 3.420 0.860 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -3.715 3.201 -0.409 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -3.091 2.102 -0.861 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.105 -0.729 -1.771 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.181 0.422 -1.748 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.164 -0.498 -1.007 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.651 0.178 0.098 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -2.060 0.041 -0.329 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -2.074 -0.293 -1.758 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -0.858 -1.204 -1.900 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.427 -1.294 -0.585 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.538 -0.450 -1.548 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.279 -0.332 -2.920 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.094 -1.594 -3.777 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.895 0.902 -3.741 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 3.889 0.709 -0.572 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.379 0.879 -0.231 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.007 -0.371 0.405 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 7.370 -0.212 0.937 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 8.324 0.155 -0.110 0.00 0.00 +0.104 C BRANCH 22 24 ATOM 24 C LIG 1 7.432 0.699 2.088 0.00 0.00 +0.084 C BRANCH 24 26 ATOM 25 C LIG 1 9.698 -0.118 2.996 0.00 0.00 +0.005 C ATOM 26 C LIG 1 8.219 0.105 3.264 0.00 0.00 +0.012 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 O LIG 1 -3.120 0.360 2.373 0.00 0.00 -0.434 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.663 -0.887 2.148 0.00 0.00 +0.143 A ATOM 29 C LIG 1 -5.029 -1.146 1.959 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -5.479 -2.464 1.804 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -4.565 -3.508 1.815 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -4.998 -4.765 1.657 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -3.212 -3.271 2.019 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -2.765 -1.963 2.206 0.00 0.00 +0.050 A BRANCH 29 35 ATOM 35 C LIG 1 -6.068 -0.109 2.104 0.00 0.00 +0.250 C ATOM 36 N LIG 1 -6.851 0.241 0.990 0.00 0.00 -0.295 N ATOM 37 O LIG 1 -6.249 0.325 3.239 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -7.949 1.202 1.242 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -9.159 1.027 0.324 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -7.453 2.649 1.201 0.00 0.00 +0.028 C ENDBRANCH 36 38 BRANCH 36 41 ATOM 41 C LIG 1 -6.405 0.003 -0.392 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -7.110 -1.157 -1.081 0.00 0.00 +0.024 C ENDBRANCH 36 41 ENDBRANCH 29 35 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 14