REMARK Name = BDB016072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.495 -1.717 0.517 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -1.288 -1.386 0.023 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -0.329 -2.330 -0.034 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -0.557 -3.623 0.433 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.839 -3.867 0.898 0.00 0.00 +0.125 A ATOM 6 N LIG 1 -2.824 -2.948 0.943 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.062 1.758 0.571 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -3.133 0.711 0.462 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -3.501 -0.643 0.620 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -4.853 -0.915 0.890 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -5.793 0.113 0.991 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -5.399 1.442 0.831 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 -1.344 5.912 0.601 0.00 0.00 +0.172 C ATOM 14 N LIG 1 -2.427 4.972 0.442 0.00 0.00 -0.274 N ATOM 15 N LIG 1 -3.623 5.396 -0.007 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -4.362 4.283 -0.017 0.00 0.00 +0.142 A ATOM 17 C LIG 1 -3.647 3.142 0.417 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.391 3.634 0.710 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 0.455 -4.660 0.467 0.00 0.00 +0.024 A ATOM 20 C LIG 1 0.252 -5.982 0.126 0.00 0.00 +0.116 A ATOM 21 N LIG 1 1.454 -6.609 0.296 0.00 0.00 -0.274 N ATOM 22 C LIG 1 1.750 -8.002 0.066 0.00 0.00 +0.172 C ATOM 23 N LIG 1 2.428 -5.789 0.729 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 1.819 -4.606 0.836 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 0.940 -1.951 -0.524 0.00 0.00 -0.325 N ATOM 26 H LIG 1 1.284 -2.673 -1.160 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 0.969 -0.638 -1.189 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 2.409 -0.286 -1.627 0.00 0.00 +0.129 C ATOM 29 C LIG 1 3.383 -0.214 -0.449 0.00 0.00 +0.059 C ATOM 30 C LIG 1 3.025 0.925 0.501 0.00 0.00 +0.112 C ATOM 31 N LIG 1 2.501 2.096 -0.246 0.00 0.00 -0.181 NA ATOM 32 C LIG 1 2.970 2.204 -1.639 0.00 0.00 +0.112 C ATOM 33 C LIG 1 2.438 1.019 -2.439 0.00 0.00 +0.059 C ATOM 34 F LIG 1 2.837 -1.290 -2.459 0.00 0.00 -0.240 F BRANCH 31 35 ATOM 35 S LIG 1 2.254 3.526 0.625 0.00 0.00 +0.029 S ATOM 36 O LIG 1 1.551 4.454 -0.234 0.00 0.00 -0.158 OA ATOM 37 O LIG 1 1.724 3.171 1.923 0.00 0.00 -0.158 OA ATOM 38 C LIG 1 3.914 4.138 0.848 0.00 0.00 +0.215 C ENDBRANCH 31 35 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 7