REMARK Name = LIG001617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.262 -1.182 -2.786 0.00 0.00 +0.091 A ATOM 2 C LIG 1 1.994 -0.630 -1.508 0.00 0.00 +0.118 A ATOM 3 C LIG 1 0.621 -0.515 -1.441 0.00 0.00 +0.124 A ATOM 4 C LIG 1 0.004 -0.008 -0.312 0.00 0.00 +0.149 A ATOM 5 N LIG 1 0.823 0.381 0.687 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 2.159 0.236 0.559 0.00 0.00 +0.191 A ATOM 7 N LIG 1 0.163 -0.955 -2.647 0.00 0.00 -0.272 N ATOM 8 H LIG 1 -0.797 -0.979 -2.970 0.00 0.00 +0.189 HD ATOM 9 N LIG 1 2.813 -0.260 -0.503 0.00 0.00 -0.218 NA ATOM 10 N LIG 1 1.129 -1.389 -3.479 0.00 0.00 -0.176 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 3.901 -0.696 -4.623 0.00 0.00 +0.014 C ATOM 12 C LIG 1 3.604 -1.520 -3.368 0.00 0.00 +0.035 C ATOM 13 C LIG 1 3.735 -3.015 -3.662 0.00 0.00 +0.014 C ENDBRANCH 1 12 BRANCH 4 14 ATOM 14 N LIG 1 -1.377 0.115 -0.211 0.00 0.00 -0.323 N ATOM 15 H LIG 1 -1.880 -0.636 -0.667 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 -1.874 0.398 1.129 0.00 0.00 +0.138 C BRANCH 16 17 ATOM 17 C LIG 1 -3.386 0.425 1.083 0.00 0.00 -0.030 A ATOM 18 C LIG 1 -4.057 1.536 0.551 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -5.454 1.564 0.483 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.200 0.471 0.941 0.00 0.00 +0.065 A ATOM 21 C LIG 1 -5.532 -0.645 1.466 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -4.136 -0.668 1.533 0.00 0.00 +0.007 A BRANCH 20 23 ATOM 23 N LIG 1 -7.623 0.470 0.883 0.00 0.00 -0.240 N ATOM 24 N LIG 1 -8.340 -0.602 1.317 0.00 0.00 -0.175 NA ATOM 25 C LIG 1 -9.614 -0.263 1.119 0.00 0.00 +0.135 A ATOM 26 C LIG 1 -9.749 1.013 0.558 0.00 0.00 +0.041 A ATOM 27 C LIG 1 -8.459 1.464 0.416 0.00 0.00 +0.114 A ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 4 14 BRANCH 6 28 ATOM 28 S LIG 1 3.121 0.796 1.950 0.00 0.00 -0.083 S BRANCH 28 29 ATOM 29 C LIG 1 4.678 -0.115 1.649 0.00 0.00 +0.110 C BRANCH 29 30 ATOM 30 C LIG 1 5.727 0.052 2.762 0.00 0.00 +0.138 C BRANCH 30 31 ATOM 31 O LIG 1 5.285 -0.642 3.936 0.00 0.00 -0.390 OA ATOM 32 H LIG 1 5.940 -0.489 4.638 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 6.104 1.508 3.115 0.00 0.00 +0.110 C BRANCH 33 34 ATOM 34 N LIG 1 6.612 2.305 2.002 0.00 0.00 -0.328 NA ATOM 35 H LIG 1 5.857 2.493 1.341 0.00 0.00 +0.118 HD ATOM 36 H LIG 1 7.329 1.793 1.490 0.00 0.00 +0.118 HD ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 11