REMARK Name = BDB033433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.863 -3.251 0.799 0.00 0.00 +0.096 S ATOM 2 O LIG 1 -0.969 -4.382 0.644 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -3.182 -3.396 1.377 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.946 -2.107 1.820 0.00 0.00 +0.236 A ATOM 5 S LIG 1 -1.362 -1.953 3.463 0.00 0.00 -0.055 S ATOM 6 C LIG 1 -0.151 -0.753 3.634 0.00 0.00 +0.081 A ATOM 7 C LIG 1 0.530 -0.567 2.439 0.00 0.00 +0.135 A ATOM 8 N LIG 1 0.057 -1.359 1.388 0.00 0.00 -0.216 NA BRANCH 7 9 ATOM 9 C LIG 1 1.603 0.434 2.284 0.00 0.00 +0.266 C ATOM 10 N LIG 1 2.467 0.317 1.193 0.00 0.00 -0.294 N ATOM 11 C LIG 1 3.460 1.369 0.986 0.00 0.00 +0.123 C ATOM 12 C LIG 1 3.925 1.482 -0.481 0.00 0.00 +0.103 C ATOM 13 N LIG 1 4.133 0.203 -1.190 0.00 0.00 -0.302 NA ATOM 14 C LIG 1 5.376 0.203 -1.955 0.00 0.00 +0.105 C ATOM 15 C LIG 1 4.050 -0.953 -0.288 0.00 0.00 +0.103 C ATOM 16 C LIG 1 2.718 -0.945 0.487 0.00 0.00 +0.123 C ATOM 17 O LIG 1 1.710 1.356 3.092 0.00 0.00 -0.268 OA ENDBRANCH 7 9 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 N LIG 1 -1.988 -2.537 -0.746 0.00 0.00 -0.212 N ATOM 19 H LIG 1 -1.065 -2.466 -1.172 0.00 0.00 +0.174 HD BRANCH 18 27 ATOM 20 C LIG 1 -5.441 2.081 -1.112 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.488 0.918 -1.016 0.00 0.00 -0.040 A ATOM 22 C LIG 1 -3.076 1.072 -0.936 0.00 0.00 +0.022 A ATOM 23 C LIG 1 -2.271 -0.073 -0.846 0.00 0.00 +0.071 A ATOM 24 N LIG 1 -0.965 0.358 -0.753 0.00 0.00 -0.358 N ATOM 25 H LIG 1 -0.169 -0.249 -0.602 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 -0.903 1.723 -0.797 0.00 0.00 +0.102 A ATOM 27 C LIG 1 -2.804 -1.371 -0.847 0.00 0.00 +0.072 A ATOM 28 C LIG 1 -4.190 -1.506 -0.898 0.00 0.00 +0.027 A ATOM 29 C LIG 1 -2.190 2.196 -0.915 0.00 0.00 +0.077 A ATOM 30 C LIG 1 -5.015 -0.388 -0.984 0.00 0.00 +0.006 A BRANCH 29 31 ATOM 31 C LIG 1 -2.531 3.583 -0.985 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -2.806 4.710 -1.043 0.00 0.00 -0.191 NA ENDBRANCH 29 31 ENDBRANCH 18 27 ENDBRANCH 1 18 TORSDOF 5