REMARK Name = BDB059507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.088 1.907 -1.489 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.478 1.131 -0.757 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -1.096 0.550 0.335 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.517 0.145 1.059 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.921 0.760 -0.932 0.00 0.00 +0.074 A ATOM 6 S LIG 1 1.910 1.706 -1.971 0.00 0.00 -0.088 S ATOM 7 C LIG 1 3.271 0.743 -1.662 0.00 0.00 -0.004 A ATOM 8 C LIG 1 4.611 1.032 -2.252 0.00 0.00 +0.060 C ATOM 9 C LIG 1 5.513 -0.201 -2.099 0.00 0.00 +0.115 C ATOM 10 N LIG 1 5.425 -0.837 -0.746 0.00 0.00 -0.172 NA ATOM 11 C LIG 1 4.053 -1.309 -0.405 0.00 0.00 +0.145 C ATOM 12 C LIG 1 3.012 -0.304 -0.802 0.00 0.00 -0.021 A ATOM 13 C LIG 1 1.643 -0.288 -0.383 0.00 0.00 +0.026 A BRANCH 10 14 ATOM 14 S LIG 1 6.255 -0.101 0.540 0.00 0.00 +0.061 S ATOM 15 O LIG 1 6.153 -0.966 1.697 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 5.853 1.287 0.608 0.00 0.00 -0.153 OA BRANCH 14 17 ATOM 17 C LIG 1 7.946 -0.165 -0.000 0.00 0.00 +0.105 A ATOM 18 C LIG 1 8.572 -1.410 -0.118 0.00 0.00 +0.028 A ATOM 19 C LIG 1 9.899 -1.471 -0.541 0.00 0.00 +0.002 A ATOM 20 C LIG 1 10.592 -0.296 -0.839 0.00 0.00 +0.000 A ATOM 21 C LIG 1 9.964 0.945 -0.710 0.00 0.00 +0.002 A ATOM 22 C LIG 1 8.637 1.016 -0.287 0.00 0.00 +0.028 A ENDBRANCH 14 17 ENDBRANCH 10 14 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 -2.441 0.939 0.731 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -2.935 0.059 1.888 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -1.968 0.112 2.957 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -1.902 1.040 3.246 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.313 0.501 2.429 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.401 0.522 1.440 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -5.731 -0.840 0.967 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.973 -0.910 0.103 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.927 0.122 0.118 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -9.080 0.019 -0.671 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -9.299 -1.115 -1.452 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.367 -2.150 -1.455 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.674 1.363 0.933 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -7.211 -2.050 -0.680 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.607 1.146 2.013 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8