REMARK Name = BDB029072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.855 -0.417 -1.750 0.00 0.00 -0.322 N ATOM 2 C LIG 1 1.605 -0.688 -0.638 0.00 0.00 +0.149 A ATOM 3 C LIG 1 2.469 0.365 -0.438 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.361 0.319 0.700 0.00 0.00 +0.265 A ATOM 5 N LIG 1 3.229 -0.858 1.443 0.00 0.00 -0.287 N ATOM 6 C LIG 1 2.307 -1.843 1.109 0.00 0.00 +0.205 A ATOM 7 O LIG 1 4.124 1.236 0.988 0.00 0.00 -0.267 OA ATOM 8 C LIG 1 2.240 1.314 -1.468 0.00 0.00 +0.017 A ATOM 9 N LIG 1 1.474 -1.807 0.111 0.00 0.00 -0.219 NA ATOM 10 C LIG 1 1.223 0.806 -2.259 0.00 0.00 +0.097 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 2.884 2.586 -1.725 0.00 0.00 +0.023 A ATOM 12 C LIG 1 4.260 2.658 -1.944 0.00 0.00 +0.170 A ATOM 13 F LIG 1 5.013 1.546 -1.960 0.00 0.00 -0.202 F ATOM 14 C LIG 1 4.864 3.888 -2.173 0.00 0.00 +0.201 A ATOM 15 F LIG 1 6.186 3.961 -2.394 0.00 0.00 -0.199 F ATOM 16 C LIG 1 4.115 5.066 -2.191 0.00 0.00 +0.167 A ATOM 17 C LIG 1 2.732 5.018 -1.978 0.00 0.00 +0.081 A ATOM 18 C LIG 1 2.126 3.767 -1.747 0.00 0.00 +0.028 A BRANCH 17 19 ATOM 19 C LIG 1 1.837 6.213 -1.978 0.00 0.00 +0.245 C ATOM 20 O LIG 1 0.628 6.107 -1.808 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 2.404 7.436 -2.173 0.00 0.00 -0.325 N ATOM 22 H LIG 1 3.404 7.538 -2.312 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 1.812 8.255 -2.168 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 16 24 ATOM 24 O LIG 1 4.775 6.249 -2.424 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 5.722 6.030 -2.547 0.00 0.00 +0.292 HD ENDBRANCH 16 24 ENDBRANCH 8 11 BRANCH 1 26 ATOM 26 C LIG 1 -0.152 -1.299 -2.311 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -1.562 -1.601 -0.353 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.673 -1.888 0.066 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.501 -1.111 -1.647 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -2.424 -0.577 -2.258 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -5.059 -1.313 0.992 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -4.850 -1.667 2.280 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.603 -2.002 2.678 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -2.500 -1.997 1.847 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.965 -2.450 2.485 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -2.683 -1.618 0.519 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.979 -1.285 0.103 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -6.946 0.872 2.099 0.00 0.00 +0.029 C ATOM 39 C LIG 1 -7.284 -0.561 1.674 0.00 0.00 +0.086 C ATOM 40 N LIG 1 -6.363 -1.028 0.608 0.00 0.00 -0.310 N ATOM 41 C LIG 1 -6.696 -0.625 -0.766 0.00 0.00 +0.122 C ATOM 42 C LIG 1 -8.189 -0.877 -1.084 0.00 0.00 +0.103 C ATOM 43 N LIG 1 -9.155 -0.312 -0.127 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 -9.312 1.127 -0.285 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -8.773 -0.720 1.239 0.00 0.00 +0.106 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 BRANCH 5 46 ATOM 46 C LIG 1 4.085 -1.048 2.595 0.00 0.00 +0.215 C BRANCH 46 47 ATOM 47 C LIG 1 5.246 -1.877 2.245 0.00 0.00 -0.075 C ATOM 48 C LIG 1 6.192 -2.554 1.950 0.00 0.00 -0.061 C BRANCH 48 49 ATOM 49 C LIG 1 7.310 -3.353 1.590 0.00 0.00 +0.062 A ATOM 50 C LIG 1 8.614 -2.930 1.502 0.00 0.00 +0.124 A ATOM 51 N LIG 1 9.334 -4.027 1.122 0.00 0.00 -0.273 N ATOM 52 C LIG 1 10.755 -4.095 0.887 0.00 0.00 +0.172 C ATOM 53 N LIG 1 8.583 -5.135 0.963 0.00 0.00 -0.179 NA ATOM 54 C LIG 1 7.345 -4.716 1.247 0.00 0.00 +0.151 A ENDBRANCH 48 49 ENDBRANCH 46 47 ENDBRANCH 5 46 TORSDOF 10