REMARK Name = BDB005289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.869 -0.546 -0.608 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.053 0.175 0.169 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.255 -0.425 -0.046 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.680 -0.323 0.364 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.186 -1.577 -0.283 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.251 -2.177 -1.159 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.407 -3.112 -1.928 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.030 -1.449 -0.915 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.261 -1.502 -1.307 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.554 -1.935 -0.244 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.224 -2.170 0.974 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.518 -2.254 2.300 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.609 -2.414 0.954 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.306 -2.481 -0.253 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.622 -2.316 -1.451 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.478 -2.416 -2.941 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.254 -2.054 -1.453 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.386 0.922 -0.186 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -4.184 1.771 0.618 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -4.446 1.529 2.079 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.830 2.878 0.029 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.683 3.160 -1.326 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -5.477 4.525 -2.008 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.903 2.341 -2.126 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.267 1.233 -1.564 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 3.195 -0.361 0.347 0.00 0.00 +0.230 A ATOM 27 C LIG 1 2.301 -0.291 -0.703 0.00 0.00 +0.097 A ATOM 28 C LIG 1 2.885 -0.011 -1.917 0.00 0.00 +0.131 A ATOM 29 N LIG 1 4.201 0.240 -2.083 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 4.983 0.176 -0.994 0.00 0.00 +0.221 A ATOM 31 N LIG 1 4.517 -0.117 0.230 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.347 0.445 -1.138 0.00 0.00 -0.294 N ATOM 33 C LIG 1 7.094 0.228 -2.344 0.00 0.00 +0.144 C ATOM 34 C LIG 1 8.362 0.247 -1.452 0.00 0.00 +0.095 C ATOM 35 C LIG 1 9.397 -0.815 -1.773 0.00 0.00 +0.044 C ATOM 36 C LIG 1 7.377 -0.113 -0.309 0.00 0.00 +0.144 C BRANCH 34 37 ATOM 37 O LIG 1 9.028 1.532 -1.327 0.00 0.00 -0.386 OA ATOM 38 H LIG 1 8.302 2.156 -1.144 0.00 0.00 +0.210 HD ENDBRANCH 34 37 ENDBRANCH 30 32 BRANCH 26 40 ATOM 39 C LIG 1 3.702 -0.887 2.580 0.00 0.00 +0.279 C ATOM 40 O LIG 1 2.692 -0.682 1.597 0.00 0.00 -0.479 OA ENDBRANCH 26 40 ENDBRANCH 1 27 BRANCH 2 41 ATOM 41 C LIG 1 0.243 1.339 0.999 0.00 0.00 +0.083 C ATOM 42 C LIG 1 -0.161 1.133 2.458 0.00 0.00 +0.030 C ATOM 43 C LIG 1 -0.333 2.633 0.427 0.00 0.00 +0.030 C ENDBRANCH 2 41 TORSDOF 7