REMARK Name = BDB054381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.943 -0.456 2.643 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -2.534 -0.871 1.258 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -3.491 -1.148 0.273 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -3.102 -1.605 -0.986 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.746 -1.716 -1.298 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.774 -1.384 -0.351 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -1.173 -0.980 0.929 0.00 0.00 +0.021 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 -4.815 -1.074 0.591 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 -5.571 0.060 0.106 0.00 0.00 +0.200 C ATOM 10 C LIG 1 -6.517 -0.474 -0.976 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -4.747 1.251 -0.417 0.00 0.00 +0.067 C BRANCH 9 12 ATOM 12 C LIG 1 -6.403 0.553 1.317 0.00 0.00 +0.348 C ATOM 13 O LIG 1 -6.261 0.167 2.470 0.00 0.00 -0.247 OA BRANCH 12 14 ATOM 14 O LIG 1 -7.329 1.503 1.028 0.00 0.00 -0.478 OA ATOM 15 H LIG 1 -7.389 1.776 0.095 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 6 16 ATOM 16 S LIG 1 0.947 -1.544 -0.788 0.00 0.00 -0.118 S BRANCH 16 17 ATOM 17 C LIG 1 1.515 0.159 -0.451 0.00 0.00 +0.138 C BRANCH 17 18 ATOM 18 C LIG 1 2.931 0.346 -0.877 0.00 0.00 +0.109 A ATOM 19 S LIG 1 3.342 0.741 -2.495 0.00 0.00 +0.030 S ATOM 20 N LIG 1 4.974 0.806 -2.171 0.00 0.00 -0.189 NA ATOM 21 C LIG 1 5.137 0.523 -0.872 0.00 0.00 +0.169 A ATOM 22 N LIG 1 3.995 0.273 -0.103 0.00 0.00 -0.222 NA BRANCH 21 23 ATOM 23 C LIG 1 6.463 0.481 -0.246 0.00 0.00 +0.021 A ATOM 24 C LIG 1 7.623 0.769 -0.983 0.00 0.00 +0.033 A ATOM 25 C LIG 1 8.885 0.728 -0.378 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 10.258 1.099 -1.360 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 9.001 0.395 0.975 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 10.524 0.325 1.787 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 7.855 0.105 1.718 0.00 0.00 +0.022 A ATOM 30 C LIG 1 6.595 0.148 1.111 0.00 0.00 +0.013 A ENDBRANCH 21 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 8