REMARK Name = BDB052116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.538 2.130 -0.897 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.094 2.106 0.319 0.00 0.00 -0.291 N ATOM 3 C LIG 1 1.471 2.594 0.447 0.00 0.00 +0.132 C ATOM 4 C LIG 1 1.761 2.558 1.954 0.00 0.00 +0.031 C ATOM 5 C LIG 1 0.381 2.646 2.583 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.482 1.840 1.624 0.00 0.00 +0.108 C ATOM 7 O LIG 1 -0.008 2.703 -1.860 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.426 1.697 -0.306 0.00 0.00 +0.102 A ATOM 9 S LIG 1 3.509 2.371 -1.470 0.00 0.00 -0.040 S ATOM 10 C LIG 1 4.110 0.816 -1.780 0.00 0.00 +0.188 A ATOM 11 F LIG 1 5.082 0.548 -2.669 0.00 0.00 -0.195 F ATOM 12 C LIG 1 3.486 -0.124 -0.991 0.00 0.00 +0.115 A ATOM 13 N LIG 1 2.518 0.387 -0.140 0.00 0.00 -0.239 NA BRANCH 12 14 ATOM 14 C LIG 1 3.801 -1.546 -1.019 0.00 0.00 +0.011 A ATOM 15 C LIG 1 4.335 -2.214 0.119 0.00 0.00 -0.009 A ATOM 16 C LIG 1 4.612 -3.602 0.017 0.00 0.00 -0.017 A ATOM 17 C LIG 1 5.144 -4.295 1.119 0.00 0.00 +0.008 A ATOM 18 C LIG 1 5.415 -3.640 2.320 0.00 0.00 +0.001 A ATOM 19 C LIG 1 5.154 -2.281 2.438 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.354 -4.282 -1.185 0.00 0.00 +0.008 A ATOM 21 C LIG 1 3.829 -3.615 -2.290 0.00 0.00 +0.001 A ATOM 22 C LIG 1 4.620 -1.579 1.355 0.00 0.00 +0.009 A ATOM 23 C LIG 1 3.553 -2.254 -2.208 0.00 0.00 +0.011 A ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.936 1.487 -1.103 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -3.149 2.365 -0.694 0.00 0.00 +0.023 C ATOM 26 C LIG 1 -3.053 3.818 -1.210 0.00 0.00 +0.034 C ATOM 27 C LIG 1 -3.678 3.954 -2.591 0.00 0.00 +0.160 C ATOM 28 O LIG 1 -5.067 3.620 -2.613 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -5.508 2.774 -1.549 0.00 0.00 +0.160 C ATOM 30 C LIG 1 -4.469 1.722 -1.190 0.00 0.00 +0.034 C ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -2.473 -0.435 0.488 0.00 0.00 +0.230 C ATOM 32 N LIG 1 -1.951 0.079 -0.677 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -1.284 -0.510 -1.164 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -3.077 0.233 1.326 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -2.304 -1.968 0.634 0.00 0.00 +0.137 C ATOM 36 C LIG 1 -3.604 -2.616 0.154 0.00 0.00 +0.034 C BRANCH 35 38 ATOM 37 C LIG 1 -1.826 -3.675 2.326 0.00 0.00 +0.101 C ATOM 38 N LIG 1 -1.959 -2.258 2.037 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -2.670 -1.836 2.641 0.00 0.00 +0.122 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 7