REMARK Name = LIG001745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.962 -3.166 0.258 0.00 0.00 +0.091 A ATOM 2 C LIG 1 -2.658 -1.802 0.013 0.00 0.00 +0.118 A ATOM 3 C LIG 1 -1.766 -1.810 -1.040 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -1.249 -0.628 -1.544 0.00 0.00 +0.149 A ATOM 5 N LIG 1 -1.685 0.506 -0.955 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 -2.565 0.439 0.067 0.00 0.00 +0.191 A ATOM 7 N LIG 1 -1.614 -3.123 -1.371 0.00 0.00 -0.272 N ATOM 8 H LIG 1 -1.055 -3.509 -2.122 0.00 0.00 +0.189 HD ATOM 9 N LIG 1 -3.085 -0.671 0.607 0.00 0.00 -0.218 NA ATOM 10 N LIG 1 -2.308 -3.975 -0.594 0.00 0.00 -0.176 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -3.150 -4.635 2.284 0.00 0.00 +0.014 C ATOM 12 C LIG 1 -3.885 -3.717 1.305 0.00 0.00 +0.035 C ATOM 13 C LIG 1 -5.080 -4.442 0.681 0.00 0.00 +0.014 C ENDBRANCH 1 12 BRANCH 4 14 ATOM 14 N LIG 1 -0.362 -0.599 -2.612 0.00 0.00 -0.323 N ATOM 15 H LIG 1 0.196 -1.438 -2.707 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 0.406 0.620 -2.823 0.00 0.00 +0.138 C BRANCH 16 17 ATOM 17 C LIG 1 1.741 0.520 -2.119 0.00 0.00 -0.030 A ATOM 18 C LIG 1 2.846 -0.051 -2.763 0.00 0.00 +0.007 A ATOM 19 C LIG 1 4.071 -0.168 -2.100 0.00 0.00 +0.028 A ATOM 20 C LIG 1 4.209 0.281 -0.778 0.00 0.00 +0.065 A ATOM 21 C LIG 1 3.105 0.846 -0.128 0.00 0.00 +0.028 A ATOM 22 C LIG 1 1.882 0.960 -0.796 0.00 0.00 +0.007 A BRANCH 20 23 ATOM 23 N LIG 1 5.466 0.149 -0.123 0.00 0.00 -0.240 N ATOM 24 N LIG 1 6.531 -0.410 -0.759 0.00 0.00 -0.175 NA ATOM 25 C LIG 1 7.520 -0.373 0.134 0.00 0.00 +0.135 A ATOM 26 C LIG 1 7.125 0.201 1.349 0.00 0.00 +0.041 A ATOM 27 C LIG 1 5.803 0.528 1.161 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 -3.114 1.975 0.778 0.00 0.00 -0.083 S BRANCH 28 29 ATOM 29 C LIG 1 -1.533 2.879 0.768 0.00 0.00 +0.111 C BRANCH 29 30 ATOM 30 C LIG 1 -1.649 4.240 1.464 0.00 0.00 +0.150 C BRANCH 30 31 ATOM 31 O LIG 1 -0.314 4.736 1.688 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 -0.390 5.501 2.287 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -2.398 5.291 0.634 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 O LIG 1 -1.679 5.588 -0.563 0.00 0.00 -0.392 OA ATOM 35 H LIG 1 -0.734 5.593 -0.318 0.00 0.00 +0.210 HD ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 11