REMARK Name = BDB049655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.856 -1.593 0.456 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.160 -0.471 0.060 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.265 0.612 0.154 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -3.384 -0.157 -0.492 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -3.653 0.814 -0.423 0.00 0.00 +0.156 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -4.416 -1.047 -0.852 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -4.245 -2.432 -0.961 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -5.312 -3.268 -1.343 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -6.562 -2.695 -1.609 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -6.722 -1.319 -1.511 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -7.917 -0.776 -1.778 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.666 -0.494 -1.142 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -5.113 -4.760 -1.429 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -3.908 -5.107 -1.960 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -6.048 -5.377 -2.205 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -5.181 -5.365 -0.213 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 4 6 BRANCH 3 17 ATOM 17 C LIG 1 0.071 0.311 0.722 0.00 0.00 +0.080 C ATOM 18 C LIG 1 0.729 1.473 1.492 0.00 0.00 +0.038 C ATOM 19 C LIG 1 1.968 2.023 0.786 0.00 0.00 +0.086 C ATOM 20 N LIG 1 2.985 1.016 0.466 0.00 0.00 -0.296 NA ATOM 21 C LIG 1 2.438 -0.328 0.211 0.00 0.00 +0.086 C ATOM 22 C LIG 1 1.014 -0.285 -0.335 0.00 0.00 +0.038 C BRANCH 20 23 ATOM 23 C LIG 1 4.063 0.979 1.479 0.00 0.00 +0.147 C BRANCH 23 24 ATOM 24 C LIG 1 5.240 0.120 1.079 0.00 0.00 +0.093 A ATOM 25 S LIG 1 6.412 0.717 -0.027 0.00 0.00 -0.071 S ATOM 26 C LIG 1 7.271 -0.771 0.080 0.00 0.00 +0.039 A ATOM 27 C LIG 1 6.601 -1.620 0.962 0.00 0.00 +0.079 A ATOM 28 C LIG 1 7.132 -2.904 1.202 0.00 0.00 +0.029 A ATOM 29 C LIG 1 8.309 -3.302 0.559 0.00 0.00 +0.002 A ATOM 30 C LIG 1 8.960 -2.438 -0.316 0.00 0.00 +0.001 A ATOM 31 C LIG 1 8.454 -1.160 -0.571 0.00 0.00 +0.017 A ATOM 32 N LIG 1 5.449 -1.100 1.528 0.00 0.00 -0.243 NA ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 3 33 ATOM 33 C LIG 1 -1.397 1.794 -0.709 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -2.394 2.830 -0.230 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -2.797 2.932 1.110 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -3.717 3.905 1.505 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.237 4.796 0.570 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.836 4.718 -0.761 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.917 3.745 -1.158 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 3 33 TORSDOF 7