REMARK Name = BDB028953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.709 -4.102 0.156 0.00 0.00 +0.153 C ATOM 2 N LIG 1 2.983 -2.950 0.645 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.541 -1.685 0.422 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.612 -1.505 -0.154 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.730 -0.606 0.952 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.851 0.813 0.963 0.00 0.00 +0.017 A ATOM 7 C LIG 1 1.734 1.295 1.626 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.955 0.226 2.000 0.00 0.00 -0.322 N ATOM 9 C LIG 1 1.553 -0.933 1.589 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.029 -2.165 1.789 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.776 -3.116 1.310 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.894 1.676 0.432 0.00 0.00 +0.023 A ATOM 13 C LIG 1 3.595 2.814 -0.326 0.00 0.00 +0.170 A ATOM 14 F LIG 1 2.322 3.154 -0.582 0.00 0.00 -0.202 F ATOM 15 C LIG 1 4.617 3.601 -0.847 0.00 0.00 +0.201 A ATOM 16 F LIG 1 4.323 4.683 -1.585 0.00 0.00 -0.199 F ATOM 17 C LIG 1 5.955 3.270 -0.639 0.00 0.00 +0.167 A ATOM 18 C LIG 1 6.271 2.142 0.118 0.00 0.00 +0.081 A ATOM 19 C LIG 1 5.240 1.361 0.666 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 7.675 1.741 0.370 0.00 0.00 +0.245 C ATOM 21 O LIG 1 8.542 2.535 0.704 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 7.945 0.406 0.225 0.00 0.00 -0.325 N ATOM 23 H LIG 1 7.293 -0.235 -0.210 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 8.916 0.131 0.286 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 6.927 4.038 -1.218 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 6.500 4.801 -1.648 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 6 12 BRANCH 8 27 ATOM 27 C LIG 1 -0.288 0.307 2.743 0.00 0.00 +0.219 C BRANCH 27 28 ATOM 28 C LIG 1 -1.500 0.274 1.833 0.00 0.00 +0.237 C ATOM 29 N LIG 1 -1.743 -0.969 1.270 0.00 0.00 -0.283 N ATOM 30 H LIG 1 -1.017 -1.678 1.400 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -2.179 1.285 1.667 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 -2.820 -1.340 0.422 0.00 0.00 +0.057 A ATOM 33 C LIG 1 -2.822 -2.611 -0.156 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 -1.563 -3.757 0.114 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 -3.883 -2.957 -0.974 0.00 0.00 +0.134 A ATOM 36 N LIG 1 -4.923 -2.139 -1.253 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 -4.931 -0.904 -0.709 0.00 0.00 +0.123 A ATOM 38 C LIG 1 -3.900 -0.496 0.146 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 -6.013 -0.041 -0.964 0.00 0.00 -0.311 N ATOM 40 C LIG 1 -7.092 -0.672 -1.757 0.00 0.00 +0.134 C ATOM 41 C LIG 1 -8.269 0.304 -1.904 0.00 0.00 +0.178 C ATOM 42 O LIG 1 -7.854 1.540 -2.510 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -6.844 2.166 -1.703 0.00 0.00 +0.178 C ATOM 44 C LIG 1 -5.609 1.265 -1.535 0.00 0.00 +0.134 C ENDBRANCH 37 39 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 7