REMARK Name = BDB060045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.591 0.742 -0.303 0.00 0.00 +0.099 A ATOM 2 C LIG 1 -1.465 1.385 0.246 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -1.491 2.819 0.423 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -2.664 3.480 -0.026 0.00 0.00 +0.076 A ATOM 5 C LIG 1 -2.786 4.855 0.080 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.778 5.635 0.627 0.00 0.00 +0.044 A ATOM 7 C LIG 1 -0.617 5.042 1.085 0.00 0.00 +0.040 A ATOM 8 CL LIG 1 -1.973 7.339 0.739 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.709 2.853 -0.577 0.00 0.00 -0.254 NA ATOM 10 C LIG 1 -0.472 3.655 0.989 0.00 0.00 +0.053 A ATOM 11 CL LIG 1 1.016 3.034 1.635 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 -3.663 1.511 -0.706 0.00 0.00 +0.128 A ENDROOT BRANCH 1 13 ATOM 13 C LIG 1 -2.742 -0.713 -0.469 0.00 0.00 +0.342 C ATOM 14 O LIG 1 -3.211 -1.220 -1.476 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.367 -1.351 0.663 0.00 0.00 -0.461 OA BRANCH 15 17 ATOM 16 C LIG 1 -1.808 -3.350 1.843 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -2.421 -2.780 0.579 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 2 18 ATOM 18 N LIG 1 -0.285 0.651 0.538 0.00 0.00 -0.313 N ATOM 19 H LIG 1 0.282 1.071 1.273 0.00 0.00 +0.152 HD BRANCH 18 20 ATOM 20 C LIG 1 0.480 -0.192 -0.297 0.00 0.00 +0.033 A ATOM 21 C LIG 1 1.443 -1.016 0.297 0.00 0.00 +0.051 A ATOM 22 C LIG 1 2.182 -1.916 -0.479 0.00 0.00 +0.107 A ATOM 23 C LIG 1 1.958 -2.027 -1.852 0.00 0.00 +0.028 A ATOM 24 C LIG 1 0.999 -1.215 -2.450 0.00 0.00 +0.004 A ATOM 25 C LIG 1 0.266 -0.307 -1.677 0.00 0.00 +0.023 A BRANCH 22 26 ATOM 26 S LIG 1 3.371 -2.966 0.315 0.00 0.00 +0.058 S ATOM 27 O LIG 1 2.888 -3.251 1.647 0.00 0.00 -0.153 OA ATOM 28 O LIG 1 3.736 -4.018 -0.607 0.00 0.00 -0.153 OA BRANCH 26 29 ATOM 29 N LIG 1 4.686 -1.948 0.493 0.00 0.00 -0.193 NA ATOM 30 H LIG 1 4.770 -1.500 1.403 0.00 0.00 +0.148 HD ATOM 31 C LIG 1 5.330 -1.360 -0.668 0.00 0.00 +0.127 C ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 2 18 TORSDOF 7