REMARK Name = BDB006879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.329 -1.674 0.274 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.221 -2.300 -0.289 0.00 0.00 -0.269 N ATOM 3 C LIG 1 -0.027 -1.812 -0.851 0.00 0.00 +0.042 A ATOM 4 C LIG 1 0.796 -2.885 -1.223 0.00 0.00 -0.016 A ATOM 5 C LIG 1 2.046 -2.680 -1.807 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.471 -1.376 -2.025 0.00 0.00 +0.149 A ATOM 7 C LIG 1 1.658 -0.307 -1.664 0.00 0.00 +0.130 A ATOM 8 F LIG 1 3.671 -1.176 -2.584 0.00 0.00 -0.203 F ATOM 9 C LIG 1 0.165 -4.217 -0.884 0.00 0.00 +0.008 C ATOM 10 C LIG 1 0.940 -4.914 0.241 0.00 0.00 +0.017 C ATOM 11 C LIG 1 0.054 -5.133 -2.106 0.00 0.00 +0.017 C ATOM 12 C LIG 1 0.399 -0.513 -1.077 0.00 0.00 +0.054 A ATOM 13 C LIG 1 -1.231 -3.768 -0.397 0.00 0.00 +0.124 C ATOM 14 O LIG 1 -3.301 -2.354 0.624 0.00 0.00 -0.274 OA ENDROOT BRANCH 7 15 ATOM 15 S LIG 1 2.230 1.339 -1.950 0.00 0.00 +0.028 S ATOM 16 O LIG 1 2.365 1.488 -3.386 0.00 0.00 -0.164 OA ATOM 17 O LIG 1 1.349 2.228 -1.208 0.00 0.00 -0.164 OA BRANCH 15 18 ATOM 18 C LIG 1 3.834 1.505 -1.205 0.00 0.00 +0.094 A ATOM 19 C LIG 1 3.937 1.542 0.187 0.00 0.00 +0.031 A ATOM 20 C LIG 1 5.197 1.677 0.773 0.00 0.00 +0.047 A ATOM 21 C LIG 1 6.346 1.784 -0.018 0.00 0.00 +0.120 A ATOM 22 C LIG 1 6.228 1.759 -1.409 0.00 0.00 +0.047 A ATOM 23 C LIG 1 4.971 1.624 -2.007 0.00 0.00 +0.031 A BRANCH 21 24 ATOM 24 O LIG 1 7.511 1.908 0.688 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 8.710 2.045 -0.066 0.00 0.00 +0.277 C ENDBRANCH 21 24 ENDBRANCH 15 18 ENDBRANCH 7 15 BRANCH 1 26 ATOM 26 C LIG 1 -2.295 -0.149 0.450 0.00 0.00 +0.181 C BRANCH 26 28 ATOM 27 C LIG 1 -3.167 1.740 1.816 0.00 0.00 +0.097 C ATOM 28 N LIG 1 -3.418 0.384 1.241 0.00 0.00 -0.286 NA ATOM 29 C LIG 1 -4.701 0.374 0.514 0.00 0.00 +0.103 C ATOM 30 C LIG 1 -5.897 0.650 1.477 0.00 0.00 +0.065 C ATOM 31 C LIG 1 -6.523 -0.663 1.955 0.00 0.00 +0.025 C ATOM 32 N LIG 1 -5.528 1.443 2.678 0.00 0.00 -0.311 NA ATOM 33 H LIG 1 -5.082 0.793 3.329 0.00 0.00 +0.122 HD ATOM 34 C LIG 1 -4.487 2.422 2.309 0.00 0.00 +0.102 C BRANCH 27 35 ATOM 35 C LIG 1 -2.383 2.740 0.925 0.00 0.00 +0.179 C BRANCH 35 37 ATOM 36 C LIG 1 -1.405 4.884 0.862 0.00 0.00 +0.194 C ATOM 37 O LIG 1 -2.160 3.960 1.637 0.00 0.00 -0.381 OA ENDBRANCH 35 37 ENDBRANCH 27 35 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 7