REMARK Name = BDB056449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.510 -1.542 -0.248 0.00 0.00 +0.192 A ATOM 2 N LIG 1 0.283 -1.035 -0.445 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -0.248 -1.095 -1.676 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.451 -1.658 -2.720 0.00 0.00 +0.084 A ATOM 5 C LIG 1 1.693 -2.146 -2.409 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 2.677 -2.867 -3.617 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 2.252 -2.112 -1.196 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -1.524 -0.557 -1.954 0.00 0.00 -0.279 N ATOM 9 H LIG 1 -2.091 -1.214 -2.478 0.00 0.00 +0.155 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.276 0.180 -1.100 0.00 0.00 +0.164 A ATOM 11 S LIG 1 -1.667 1.401 -0.043 0.00 0.00 -0.060 S ATOM 12 C LIG 1 -3.255 1.729 0.502 0.00 0.00 +0.076 A ATOM 13 C LIG 1 -4.159 0.923 -0.160 0.00 0.00 +0.080 A ATOM 14 N LIG 1 -3.588 0.069 -1.094 0.00 0.00 -0.225 NA BRANCH 13 15 ATOM 15 C LIG 1 -5.605 0.952 0.048 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -6.454 0.459 -0.955 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -7.852 0.465 -0.805 0.00 0.00 -0.017 A ATOM 18 C LIG 1 -8.416 0.976 0.385 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -9.813 0.983 0.536 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -10.642 0.493 -0.474 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -10.086 -0.010 -1.647 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -7.568 1.462 1.390 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -8.700 -0.025 -1.811 0.00 0.00 +0.008 A ATOM 24 C LIG 1 -6.179 1.448 1.224 0.00 0.00 +0.010 A ENDBRANCH 13 15 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 S LIG 1 2.142 -1.438 1.405 0.00 0.00 -0.071 S BRANCH 25 26 ATOM 26 C LIG 1 3.929 -1.757 1.115 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 4.537 -2.104 2.462 0.00 0.00 +0.318 C ATOM 28 O LIG 1 4.864 -1.332 3.350 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 4.697 -3.434 2.638 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 5.054 -3.509 3.548 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 C LIG 1 4.620 -0.526 0.506 0.00 0.00 +0.026 C BRANCH 31 32 ATOM 32 C LIG 1 6.054 -0.842 0.057 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 6.700 0.286 -0.750 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 6.845 1.643 -0.051 0.00 0.00 -0.000 C BRANCH 34 36 ATOM 35 C LIG 1 7.254 1.395 2.461 0.00 0.00 +0.004 C ATOM 36 C LIG 1 7.859 1.675 1.095 0.00 0.00 -0.003 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 12