REMARK Name = LIG001616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.453 -4.282 -0.561 0.00 0.00 +0.052 C ATOM 2 C LIG 1 -4.879 -3.094 0.142 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -3.961 -2.167 -0.341 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -3.356 -2.225 -1.715 0.00 0.00 +0.045 C ATOM 5 C LIG 1 -3.677 -1.137 0.650 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -2.890 0.089 0.429 0.00 0.00 +0.076 C ATOM 7 N LIG 1 -1.970 0.503 1.235 0.00 0.00 -0.271 NA ATOM 8 C LIG 1 -1.691 -0.230 2.482 0.00 0.00 +0.183 C ATOM 9 C LIG 1 -2.889 -0.153 3.386 0.00 0.00 +0.163 A ATOM 10 N LIG 1 -4.070 -0.810 3.077 0.00 0.00 -0.275 N ATOM 11 C LIG 1 -4.832 -0.690 4.231 0.00 0.00 +0.135 A ATOM 12 C LIG 1 -6.198 -1.221 4.451 0.00 0.00 +0.088 C ATOM 13 N LIG 1 -4.179 0.043 5.112 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -2.974 0.394 4.576 0.00 0.00 -0.132 NA ATOM 15 C LIG 1 -4.292 -1.451 1.853 0.00 0.00 +0.097 A ATOM 16 S LIG 1 -5.338 -2.769 1.751 0.00 0.00 -0.075 S ENDROOT BRANCH 6 17 ATOM 17 C LIG 1 -3.219 0.934 -0.765 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -4.529 1.004 -1.264 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -4.824 1.835 -2.350 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.817 2.608 -2.926 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -4.186 3.639 -4.252 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -2.514 2.558 -2.427 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.218 1.727 -1.344 0.00 0.00 +0.011 A ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 -0.452 0.382 3.147 0.00 0.00 +0.130 C BRANCH 24 25 ATOM 25 C LIG 1 0.791 -0.297 2.616 0.00 0.00 +0.218 C ATOM 26 N LIG 1 1.627 0.377 1.748 0.00 0.00 -0.299 N ATOM 27 C LIG 1 1.394 1.706 1.170 0.00 0.00 +0.123 C ATOM 28 C LIG 1 1.938 1.775 -0.274 0.00 0.00 +0.103 C ATOM 29 N LIG 1 3.387 1.471 -0.412 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 3.894 0.716 0.755 0.00 0.00 +0.103 C ATOM 31 C LIG 1 2.885 -0.271 1.368 0.00 0.00 +0.123 C ATOM 32 O LIG 1 1.039 -1.455 2.972 0.00 0.00 -0.276 OA BRANCH 29 33 ATOM 33 C LIG 1 3.632 0.774 -1.689 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 C LIG 1 5.099 0.695 -2.069 0.00 0.00 -0.033 A ATOM 35 C LIG 1 5.742 -0.549 -2.176 0.00 0.00 +0.007 A ATOM 36 C LIG 1 7.089 -0.625 -2.536 0.00 0.00 +0.030 A ATOM 37 C LIG 1 7.794 0.553 -2.790 0.00 0.00 +0.122 A ATOM 38 C LIG 1 7.173 1.800 -2.699 0.00 0.00 +0.030 A ATOM 39 C LIG 1 5.827 1.867 -2.333 0.00 0.00 +0.007 A BRANCH 37 40 ATOM 40 S LIG 1 9.490 0.459 -3.280 0.00 0.00 +0.147 S ATOM 41 F LIG 1 9.693 -0.979 -3.933 0.00 0.00 -0.056 F ATOM 42 O LIG 1 9.700 1.399 -4.363 0.00 0.00 -0.138 OA ATOM 43 O LIG 1 10.295 0.462 -2.075 0.00 0.00 -0.138 OA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 24 25 ENDBRANCH 8 24 TORSDOF 6