REMARK Name = LIG000818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.110 0.619 1.164 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -1.848 1.687 2.015 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -3.074 2.690 2.684 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.526 1.921 2.305 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.487 1.183 1.812 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.154 0.168 1.008 0.00 0.00 +0.217 A ATOM 7 N LIG 1 -1.104 -0.127 0.657 0.00 0.00 -0.198 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -3.461 0.342 0.809 0.00 0.00 -0.297 N ATOM 9 H LIG 1 -4.021 0.380 1.671 0.00 0.00 +0.154 HD BRANCH 8 11 ATOM 10 C LIG 1 -5.313 -1.054 -0.051 0.00 0.00 +0.110 A ATOM 11 C LIG 1 -3.984 -0.584 -0.124 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -3.247 -0.970 -1.256 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -3.767 -1.842 -2.219 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -5.058 -2.338 -2.089 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -5.836 -1.942 -1.007 0.00 0.00 +0.029 A BRANCH 10 16 ATOM 16 S LIG 1 -6.405 -0.584 1.280 0.00 0.00 +0.001 S ATOM 17 O LIG 1 -7.242 -1.736 1.560 0.00 0.00 -0.169 OA ATOM 18 O LIG 1 -5.591 -0.003 2.335 0.00 0.00 -0.169 OA BRANCH 16 20 ATOM 19 C LIG 1 -8.502 1.130 1.587 0.00 0.00 +0.032 C ATOM 20 C LIG 1 -7.441 0.706 0.573 0.00 0.00 +0.130 C ATOM 21 C LIG 1 -6.629 1.914 0.119 0.00 0.00 +0.032 C ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 6 22 ATOM 22 N LIG 1 1.127 -0.652 0.470 0.00 0.00 -0.309 N ATOM 23 H LIG 1 0.703 -1.179 -0.284 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 2.436 -0.063 0.203 0.00 0.00 +0.090 C ATOM 25 C LIG 1 3.460 -1.181 -0.076 0.00 0.00 +0.130 C ATOM 26 N LIG 1 4.798 -0.658 -0.363 0.00 0.00 -0.295 N ATOM 27 C LIG 1 5.902 -1.457 -0.040 0.00 0.00 +0.265 C ATOM 28 O LIG 1 5.763 -2.630 0.317 0.00 0.00 -0.268 OA ATOM 29 C LIG 1 4.879 0.622 -1.067 0.00 0.00 +0.108 C ATOM 30 C LIG 1 3.610 0.915 -1.860 0.00 0.00 +0.021 C ATOM 31 C LIG 1 2.362 0.925 -0.977 0.00 0.00 +0.025 C BRANCH 27 32 ATOM 32 C LIG 1 7.301 -0.909 -0.119 0.00 0.00 +0.126 A ATOM 33 N LIG 1 7.480 0.435 -0.017 0.00 0.00 -0.250 NA ATOM 34 C LIG 1 8.753 0.886 -0.046 0.00 0.00 +0.111 A ATOM 35 C LIG 1 9.862 0.066 -0.173 0.00 0.00 +0.020 A ATOM 36 C LIG 1 9.659 -1.306 -0.269 0.00 0.00 +0.004 A ATOM 37 C LIG 1 8.360 -1.806 -0.237 0.00 0.00 +0.033 A ENDBRANCH 27 32 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 7