REMARK Name = LIG001728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.327 2.803 1.975 0.00 0.00 +0.130 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.543 1.878 1.827 0.00 0.00 +0.183 C ATOM 3 C LIG 1 -3.814 2.506 2.312 0.00 0.00 +0.163 A ATOM 4 N LIG 1 -4.985 1.768 2.416 0.00 0.00 -0.275 N ATOM 5 C LIG 1 -5.872 2.629 3.047 0.00 0.00 +0.135 A ATOM 6 N LIG 1 -5.289 3.796 3.238 0.00 0.00 -0.134 NA ATOM 7 C LIG 1 -7.292 2.352 3.371 0.00 0.00 +0.088 C ATOM 8 C LIG 1 -5.104 0.447 1.973 0.00 0.00 +0.097 A ATOM 9 S LIG 1 -6.166 -0.617 2.737 0.00 0.00 -0.075 S ATOM 10 C LIG 1 -5.565 -1.949 1.856 0.00 0.00 -0.008 A ATOM 11 C LIG 1 -4.579 -1.578 0.952 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.836 -2.557 0.093 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.101 -3.318 2.132 0.00 0.00 +0.052 C ATOM 14 C LIG 1 -4.366 -0.138 0.957 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -3.519 0.625 0.025 0.00 0.00 +0.076 C ATOM 16 N LIG 1 -4.008 3.722 2.770 0.00 0.00 -0.132 NA ATOM 17 N LIG 1 -2.688 1.536 0.404 0.00 0.00 -0.271 NA BRANCH 15 18 ATOM 18 C LIG 1 -3.653 0.363 -1.445 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -2.547 0.587 -2.279 0.00 0.00 +0.011 A ATOM 20 C LIG 1 -2.644 0.370 -3.657 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.851 -0.060 -4.206 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.973 -0.325 -5.901 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.963 -0.268 -3.390 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -4.868 -0.049 -2.011 0.00 0.00 +0.011 A ENDBRANCH 15 18 ENDBRANCH 1 2 BRANCH 1 30 ATOM 25 C LIG 1 2.422 -2.269 0.247 0.00 0.00 +0.240 C ATOM 26 N LIG 1 1.933 -1.092 0.773 0.00 0.00 -0.295 N ATOM 27 C LIG 1 1.708 0.152 0.032 0.00 0.00 +0.127 C ATOM 28 C LIG 1 0.497 0.923 0.580 0.00 0.00 +0.126 C ATOM 29 N LIG 1 0.565 1.165 2.024 0.00 0.00 -0.298 N ATOM 30 C LIG 1 -0.214 2.080 2.714 0.00 0.00 +0.218 C ATOM 31 O LIG 1 -0.053 2.286 3.919 0.00 0.00 -0.276 OA ATOM 32 C LIG 1 1.566 0.385 2.763 0.00 0.00 +0.126 C ATOM 33 C LIG 1 1.702 -1.042 2.219 0.00 0.00 +0.127 C ATOM 34 O LIG 1 2.470 -3.329 0.866 0.00 0.00 -0.271 OA BRANCH 25 36 ATOM 35 C LIG 1 3.956 -1.783 -1.675 0.00 0.00 +0.056 C ATOM 36 C LIG 1 2.810 -2.276 -1.180 0.00 0.00 +0.071 C BRANCH 35 37 ATOM 37 C LIG 1 5.011 -1.106 -0.870 0.00 0.00 +0.186 C ATOM 38 O LIG 1 4.908 -0.914 0.335 0.00 0.00 -0.287 OA BRANCH 37 42 ATOM 39 C LIG 1 8.651 0.145 -2.779 0.00 0.00 +0.120 A ATOM 40 C LIG 1 8.649 -0.296 -1.456 0.00 0.00 +0.046 A ATOM 41 C LIG 1 7.451 -0.697 -0.854 0.00 0.00 +0.015 A ATOM 42 C LIG 1 6.248 -0.671 -1.571 0.00 0.00 +0.022 A ATOM 43 C LIG 1 6.247 -0.210 -2.890 0.00 0.00 +0.015 A ATOM 44 C LIG 1 7.447 0.190 -3.487 0.00 0.00 +0.046 A BRANCH 39 46 ATOM 45 C LIG 1 10.999 0.509 -2.821 0.00 0.00 +0.277 C ATOM 46 O LIG 1 9.743 0.564 -3.486 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 37 42 ENDBRANCH 35 37 ENDBRANCH 25 36 ENDBRANCH 1 30 TORSDOF 7