REMARK Name = BDB032663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.512 0.286 -0.126 0.00 0.00 +0.201 A ATOM 2 S LIG 1 -1.192 0.270 -0.172 0.00 0.00 -0.029 S ATOM 3 C LIG 1 -1.096 1.602 -1.259 0.00 0.00 +0.137 A ATOM 4 N LIG 1 0.142 1.981 -1.525 0.00 0.00 -0.139 NA ATOM 5 N LIG 1 1.077 1.231 -0.839 0.00 0.00 -0.124 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.290 2.178 -1.881 0.00 0.00 +0.052 A ATOM 7 C LIG 1 -3.421 2.589 -1.155 0.00 0.00 +0.131 A ATOM 8 C LIG 1 -4.551 3.088 -1.814 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -4.542 3.242 -3.200 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -3.407 2.888 -3.923 0.00 0.00 +0.042 A ATOM 11 CL LIG 1 -3.385 3.095 -5.631 0.00 0.00 -0.084 Cl ATOM 12 C LIG 1 -2.292 2.357 -3.276 0.00 0.00 +0.034 A BRANCH 7 13 ATOM 13 O LIG 1 -3.454 2.447 0.208 0.00 0.00 -0.489 OA BRANCH 13 14 ATOM 14 C LIG 1 -3.477 3.704 0.906 0.00 0.00 +0.167 C ATOM 15 C LIG 1 -4.501 3.584 2.029 0.00 0.00 +0.051 C ATOM 16 C LIG 1 -2.088 3.972 1.476 0.00 0.00 +0.051 C ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 3 6 BRANCH 1 17 ATOM 17 N LIG 1 1.351 -0.588 0.674 0.00 0.00 -0.192 N ATOM 18 H LIG 1 2.327 -0.297 0.584 0.00 0.00 +0.176 HD BRANCH 17 19 ATOM 19 S LIG 1 1.151 -2.215 0.248 0.00 0.00 +0.081 S ATOM 20 O LIG 1 1.079 -2.315 -1.195 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 0.089 -2.709 1.102 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 3.891 -2.285 0.583 0.00 0.00 +0.150 A ATOM 23 C LIG 1 2.681 -2.976 0.723 0.00 0.00 +0.191 A ATOM 24 C LIG 1 2.688 -4.279 1.235 0.00 0.00 +0.150 A ATOM 25 C LIG 1 3.897 -4.867 1.628 0.00 0.00 +0.048 A ATOM 26 C LIG 1 5.091 -4.153 1.536 0.00 0.00 +0.007 A ATOM 27 C LIG 1 5.089 -2.860 1.019 0.00 0.00 +0.048 A BRANCH 22 29 ATOM 28 C LIG 1 4.461 -1.003 -1.250 0.00 0.00 +0.277 C ATOM 29 O LIG 1 3.926 -1.010 0.080 0.00 0.00 -0.493 OA ENDBRANCH 22 29 BRANCH 24 30 ATOM 30 O LIG 1 1.541 -5.024 1.235 0.00 0.00 -0.493 OA ATOM 31 C LIG 1 1.202 -5.527 2.529 0.00 0.00 +0.277 C ENDBRANCH 24 30 ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 8