REMARK Name = BDB003083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.317 0.371 -0.606 0.00 0.00 -0.255 N ATOM 2 C LIG 1 2.033 0.097 -0.060 0.00 0.00 +0.079 A ATOM 3 C LIG 1 1.293 -0.986 -0.566 0.00 0.00 +0.144 A ATOM 4 C LIG 1 0.004 -1.258 -0.106 0.00 0.00 +0.076 A ATOM 5 C LIG 1 -0.550 -0.456 0.890 0.00 0.00 +0.109 A ATOM 6 C LIG 1 0.172 0.609 1.428 0.00 0.00 +0.030 A ATOM 7 O LIG 1 1.743 -1.802 -1.568 0.00 0.00 -0.481 OA ATOM 8 C LIG 1 3.156 -1.854 -1.636 0.00 0.00 +0.325 C ATOM 9 C LIG 1 1.458 0.885 0.949 0.00 0.00 +0.029 A ATOM 10 C LIG 1 3.925 -0.553 -1.446 0.00 0.00 +0.258 C ATOM 11 O LIG 1 5.035 -0.381 -1.951 0.00 0.00 -0.271 OA ENDROOT BRANCH 5 12 ATOM 12 S LIG 1 -2.184 -0.818 1.473 0.00 0.00 +0.061 S ATOM 13 O LIG 1 -2.235 -2.233 1.770 0.00 0.00 -0.153 OA ATOM 14 O LIG 1 -2.545 0.171 2.467 0.00 0.00 -0.153 OA BRANCH 12 15 ATOM 15 N LIG 1 -3.135 -0.529 0.099 0.00 0.00 -0.177 NA ATOM 16 C LIG 1 -4.546 -0.999 0.194 0.00 0.00 +0.109 C ATOM 17 C LIG 1 -5.398 0.188 -0.234 0.00 0.00 +0.018 C ATOM 18 C LIG 1 -4.481 0.958 -1.161 0.00 0.00 +0.018 C ATOM 19 C LIG 1 -3.142 0.851 -0.448 0.00 0.00 +0.109 C ENDBRANCH 12 15 ENDBRANCH 5 12 BRANCH 1 20 ATOM 20 C LIG 1 4.074 1.569 -0.253 0.00 0.00 +0.234 C BRANCH 20 22 ATOM 21 O LIG 1 4.914 0.384 1.738 0.00 0.00 -0.249 OA ATOM 22 C LIG 1 4.929 1.343 0.983 0.00 0.00 +0.323 C BRANCH 22 23 ATOM 23 O LIG 1 5.748 2.388 1.234 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 6.250 2.109 2.029 0.00 0.00 +0.295 HD ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 5