REMARK Name = LIG001727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.612 3.143 2.147 0.00 0.00 +0.130 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.349 1.814 1.922 0.00 0.00 +0.183 C ATOM 3 C LIG 1 -4.694 1.779 2.584 0.00 0.00 +0.163 A ATOM 4 N LIG 1 -5.458 0.621 2.613 0.00 0.00 -0.275 N ATOM 5 C LIG 1 -6.518 0.940 3.456 0.00 0.00 +0.135 A ATOM 6 N LIG 1 -6.413 2.198 3.837 0.00 0.00 -0.134 NA ATOM 7 C LIG 1 -7.659 0.064 3.812 0.00 0.00 +0.088 C ATOM 8 C LIG 1 -5.109 -0.555 1.935 0.00 0.00 +0.097 A ATOM 9 S LIG 1 -5.596 -2.056 2.533 0.00 0.00 -0.075 S ATOM 10 C LIG 1 -4.662 -2.896 1.383 0.00 0.00 -0.008 A ATOM 11 C LIG 1 -3.995 -2.034 0.522 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.060 -2.507 -0.551 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -4.630 -4.391 1.409 0.00 0.00 +0.052 C ATOM 14 C LIG 1 -4.327 -0.641 0.795 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -3.938 0.521 -0.021 0.00 0.00 +0.076 C ATOM 16 N LIG 1 -5.280 2.723 3.290 0.00 0.00 -0.132 NA ATOM 17 N LIG 1 -3.495 1.627 0.471 0.00 0.00 -0.271 NA BRANCH 15 18 ATOM 18 C LIG 1 -4.100 0.433 -1.505 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.180 1.095 -2.332 0.00 0.00 +0.011 A ATOM 20 C LIG 1 -3.312 1.028 -3.722 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.369 0.315 -4.285 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.526 0.226 -5.997 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -5.301 -0.326 -3.470 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -5.172 -0.263 -2.079 0.00 0.00 +0.011 A ENDBRANCH 15 18 ENDBRANCH 1 2 BRANCH 1 30 ATOM 25 C LIG 1 3.339 0.310 1.282 0.00 0.00 +0.240 C ATOM 26 N LIG 1 2.158 0.952 1.609 0.00 0.00 -0.295 N ATOM 27 C LIG 1 1.366 1.804 0.711 0.00 0.00 +0.127 C ATOM 28 C LIG 1 -0.112 1.912 1.120 0.00 0.00 +0.126 C ATOM 29 N LIG 1 -0.295 2.289 2.526 0.00 0.00 -0.298 N ATOM 30 C LIG 1 -1.413 2.927 3.050 0.00 0.00 +0.218 C ATOM 31 O LIG 1 -1.454 3.284 4.228 0.00 0.00 -0.276 OA ATOM 32 C LIG 1 0.805 1.968 3.440 0.00 0.00 +0.126 C ATOM 33 C LIG 1 1.632 0.769 2.966 0.00 0.00 +0.127 C ATOM 34 O LIG 1 3.878 -0.507 2.027 0.00 0.00 -0.271 OA BRANCH 25 36 ATOM 35 C LIG 1 5.044 -0.032 -0.424 0.00 0.00 +0.056 C ATOM 36 C LIG 1 3.966 0.656 -0.018 0.00 0.00 +0.071 C BRANCH 35 37 ATOM 37 C LIG 1 5.695 0.337 -1.707 0.00 0.00 +0.186 C ATOM 38 O LIG 1 5.295 1.286 -2.375 0.00 0.00 -0.287 OA BRANCH 37 42 ATOM 39 C LIG 1 9.149 -1.831 -3.077 0.00 0.00 +0.120 A ATOM 40 C LIG 1 8.210 -2.467 -2.261 0.00 0.00 +0.046 A ATOM 41 C LIG 1 7.077 -1.789 -1.803 0.00 0.00 +0.015 A ATOM 42 C LIG 1 6.875 -0.451 -2.158 0.00 0.00 +0.022 A ATOM 43 C LIG 1 7.808 0.182 -2.989 0.00 0.00 +0.015 A ATOM 44 C LIG 1 8.943 -0.502 -3.443 0.00 0.00 +0.046 A BRANCH 39 46 ATOM 45 C LIG 1 11.198 -2.011 -4.268 0.00 0.00 +0.277 C ATOM 46 O LIG 1 10.207 -2.613 -3.445 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 37 42 ENDBRANCH 35 37 ENDBRANCH 25 36 ENDBRANCH 1 30 TORSDOF 7