REMARK Name = BDB039272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.365 1.027 1.651 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -1.715 0.574 0.262 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -3.019 0.700 -0.235 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -3.323 0.288 -1.532 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -2.338 -0.302 -2.326 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -1.040 -0.462 -1.838 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -0.738 -0.035 -0.541 0.00 0.00 +0.021 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 -3.959 1.301 0.554 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 -5.055 0.476 0.976 0.00 0.00 +0.200 C ATOM 10 C LIG 1 -5.252 0.791 2.471 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -6.313 0.963 0.237 0.00 0.00 +0.067 C BRANCH 9 12 ATOM 12 C LIG 1 -4.950 -1.065 0.835 0.00 0.00 +0.348 C ATOM 13 O LIG 1 -5.604 -1.774 0.084 0.00 0.00 -0.247 OA BRANCH 12 14 ATOM 14 O LIG 1 -4.016 -1.624 1.634 0.00 0.00 -0.478 OA ATOM 15 H LIG 1 -4.018 -2.570 1.380 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 6 16 ATOM 16 S LIG 1 0.187 -1.235 -2.876 0.00 0.00 -0.118 S BRANCH 16 17 ATOM 17 C LIG 1 1.307 0.182 -3.164 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 C LIG 1 2.410 0.248 -2.161 0.00 0.00 +0.113 A ATOM 19 S LIG 1 3.782 -0.782 -2.268 0.00 0.00 -0.050 S ATOM 20 C LIG 1 4.388 -0.029 -0.840 0.00 0.00 +0.132 A ATOM 21 N LIG 1 3.591 0.921 -0.385 0.00 0.00 -0.141 NA ATOM 22 N LIG 1 2.457 1.088 -1.149 0.00 0.00 -0.145 NA BRANCH 20 23 ATOM 23 C LIG 1 5.668 -0.409 -0.212 0.00 0.00 +0.012 A ATOM 24 C LIG 1 6.468 -1.470 -0.667 0.00 0.00 +0.052 A ATOM 25 C LIG 1 7.668 -1.776 -0.025 0.00 0.00 +0.159 A ATOM 26 F LIG 1 8.410 -2.793 -0.482 0.00 0.00 -0.202 F ATOM 27 C LIG 1 8.093 -1.041 1.073 0.00 0.00 +0.158 A ATOM 28 F LIG 1 9.247 -1.342 1.683 0.00 0.00 -0.202 F ATOM 29 C LIG 1 7.323 0.012 1.546 0.00 0.00 +0.042 A ATOM 30 C LIG 1 6.118 0.324 0.906 0.00 0.00 +0.013 A ENDBRANCH 20 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 8