REMARK Name = BDB061549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.148 0.921 -1.113 0.00 0.00 +0.094 A ATOM 2 C LIG 1 -0.276 2.041 -0.306 0.00 0.00 +0.110 A ATOM 3 C LIG 1 0.899 2.729 -0.049 0.00 0.00 +0.126 A ATOM 4 N LIG 1 2.097 2.367 -0.564 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 2.122 1.261 -1.310 0.00 0.00 +0.190 A ATOM 6 N LIG 1 1.048 0.522 -1.608 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -3.452 -0.348 -2.470 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -3.348 -1.718 -2.209 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -2.219 -2.229 -1.552 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -1.186 -1.350 -1.205 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -1.263 0.031 -1.488 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.405 0.514 -2.145 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -5.630 0.323 -2.201 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -4.537 0.189 -3.113 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -4.381 -2.558 -2.550 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -4.184 -3.049 -3.876 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -2.215 -3.579 -1.314 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -1.139 -4.107 -0.551 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 -1.529 2.437 0.250 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -2.555 2.770 0.679 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 0.967 4.178 0.997 0.00 0.00 -0.042 S BRANCH 21 22 ATOM 22 C LIG 1 0.963 3.362 2.552 0.00 0.00 +0.141 A ATOM 23 S LIG 1 1.176 4.218 4.025 0.00 0.00 -0.069 S ATOM 24 C LIG 1 1.027 2.745 4.888 0.00 0.00 +0.067 A ATOM 25 C LIG 1 0.820 1.709 4.004 0.00 0.00 +0.120 A ATOM 26 N LIG 1 0.783 2.063 2.668 0.00 0.00 -0.241 NA ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 27 ATOM 27 S LIG 1 3.676 0.701 -1.938 0.00 0.00 -0.081 S BRANCH 27 28 ATOM 28 C LIG 1 4.659 0.804 -0.414 0.00 0.00 +0.116 C BRANCH 28 29 ATOM 29 C LIG 1 4.149 -0.063 0.695 0.00 0.00 +0.013 A ATOM 30 C LIG 1 4.084 0.274 2.043 0.00 0.00 +0.211 A ATOM 31 O LIG 1 3.569 -0.770 2.763 0.00 0.00 -0.459 OA ATOM 32 C LIG 1 3.318 -1.776 1.891 0.00 0.00 +0.196 A ATOM 33 C LIG 1 3.666 -1.405 0.616 0.00 0.00 +0.046 A BRANCH 30 34 ATOM 34 C LIG 1 4.489 1.488 2.803 0.00 0.00 +0.451 C ATOM 35 F LIG 1 4.003 2.627 2.245 0.00 0.00 -0.163 F ATOM 36 F LIG 1 4.081 1.477 4.098 0.00 0.00 -0.163 F ATOM 37 F LIG 1 5.843 1.623 2.821 0.00 0.00 -0.163 F ENDBRANCH 30 34 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 11