REMARK Name = BDB028977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.372 1.250 -1.196 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.870 0.121 -1.785 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.003 -0.258 -1.098 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.708 -1.442 -1.545 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.097 -2.061 -2.642 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.939 -1.560 -3.221 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.716 -3.258 -3.168 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.731 -1.856 -1.009 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.208 0.680 -0.050 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.297 -0.497 -2.840 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.183 1.608 -0.145 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.225 0.738 0.984 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.939 1.922 1.210 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.913 1.978 2.218 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.181 0.855 3.002 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.463 -0.324 2.776 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.773 -1.728 3.732 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.492 -0.385 1.775 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -7.618 3.256 2.441 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.595 3.839 3.514 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.275 3.764 1.353 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.486 3.188 0.550 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.870 4.563 1.531 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.161 0.901 3.957 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.153 0.054 4.439 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.146 1.930 -1.588 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.049 0.212 -0.276 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.869 0.021 0.117 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.145 1.199 -1.240 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.197 1.562 -1.767 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.359 -1.435 0.359 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.014 -2.335 1.306 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.726 -2.377 1.716 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.732 -1.555 1.220 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.880 -1.706 1.818 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.072 -0.626 0.234 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.398 -0.585 -0.202 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 6.733 -0.084 -0.604 0.00 0.00 +0.138 C ATOM 39 O LIG 1 7.547 -1.109 0.002 0.00 0.00 -0.373 OA ATOM 40 C LIG 1 6.938 -2.398 -0.172 0.00 0.00 +0.179 C ATOM 41 C LIG 1 5.542 -2.456 0.466 0.00 0.00 +0.134 C ATOM 42 N LIG 1 4.688 -1.390 -0.103 0.00 0.00 -0.310 N ATOM 43 C LIG 1 5.321 -0.056 0.036 0.00 0.00 +0.138 C BRANCH 38 45 ATOM 44 C LIG 1 7.775 1.685 0.945 0.00 0.00 +0.010 C ATOM 45 C LIG 1 7.461 1.276 -0.498 0.00 0.00 +0.013 C ATOM 46 C LIG 1 8.764 1.249 -1.306 0.00 0.00 +0.010 C ENDBRANCH 38 45 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8