REMARK Name = LIG001774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.072 2.403 0.318 0.00 0.00 -0.285 N ATOM 2 H LIG 1 0.574 2.579 -0.543 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 -1.106 3.107 0.510 0.00 0.00 +0.218 C ATOM 4 O LIG 1 -1.820 3.064 1.505 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 2.671 -1.473 3.694 0.00 0.00 +0.047 C ATOM 6 C LIG 1 2.013 -0.455 2.800 0.00 0.00 -0.011 A ATOM 7 C LIG 1 2.584 -0.035 1.581 0.00 0.00 +0.036 A ATOM 8 C LIG 1 1.884 0.905 0.793 0.00 0.00 +0.046 A ATOM 9 C LIG 1 0.668 1.467 1.191 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.133 1.082 2.412 0.00 0.00 +0.043 A ATOM 11 C LIG 1 0.798 0.141 3.207 0.00 0.00 +0.047 A ATOM 12 CL LIG 1 0.060 -0.243 4.731 0.00 0.00 -0.083 Cl BRANCH 7 13 ATOM 13 N LIG 1 3.814 -0.455 1.054 0.00 0.00 -0.330 N ATOM 14 C LIG 1 3.773 -1.741 0.351 0.00 0.00 +0.106 C ATOM 15 C LIG 1 5.003 -1.859 -0.550 0.00 0.00 +0.038 C ATOM 16 C LIG 1 6.299 -1.647 0.260 0.00 0.00 +0.060 C ATOM 17 C LIG 1 6.245 -0.290 0.990 0.00 0.00 +0.038 C ATOM 18 C LIG 1 5.001 -0.214 1.878 0.00 0.00 +0.106 C BRANCH 16 19 ATOM 19 N LIG 1 7.486 -1.881 -0.591 0.00 0.00 -0.295 NA ATOM 20 C LIG 1 7.765 -0.821 -1.581 0.00 0.00 +0.113 C ATOM 21 C LIG 1 8.982 -1.185 -2.451 0.00 0.00 +0.175 C ATOM 22 O LIG 1 10.149 -1.402 -1.647 0.00 0.00 -0.377 OA ATOM 23 C LIG 1 9.904 -2.456 -0.707 0.00 0.00 +0.175 C ATOM 24 C LIG 1 8.709 -2.125 0.203 0.00 0.00 +0.113 C ENDBRANCH 16 19 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 3 25 ATOM 25 C LIG 1 -1.405 4.030 -0.662 0.00 0.00 +0.101 C BRANCH 25 26 ATOM 26 C LIG 1 -2.857 4.508 -0.697 0.00 0.00 +0.044 C BRANCH 26 27 ATOM 27 C LIG 1 -3.800 3.459 -1.242 0.00 0.00 -0.046 A ATOM 28 C LIG 1 -4.534 2.645 -0.368 0.00 0.00 +0.017 A ATOM 29 C LIG 1 -5.377 1.700 -0.922 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -6.264 0.741 -0.252 0.00 0.00 +0.248 C ATOM 31 N LIG 1 -6.837 -0.040 -1.247 0.00 0.00 -0.282 N ATOM 32 C LIG 1 -6.515 0.457 -2.577 0.00 0.00 +0.144 C ATOM 33 O LIG 1 -6.454 0.687 0.947 0.00 0.00 -0.270 OA ATOM 34 C LIG 1 -5.518 1.530 -2.297 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -4.801 2.322 -3.175 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -3.939 3.287 -2.640 0.00 0.00 +0.004 A BRANCH 31 37 ATOM 37 C LIG 1 -7.949 -0.959 -1.029 0.00 0.00 +0.163 C ATOM 38 C LIG 1 -9.269 -0.197 -0.834 0.00 0.00 +0.240 C ATOM 39 O LIG 1 -9.524 0.872 -1.388 0.00 0.00 -0.273 OA ATOM 40 N LIG 1 -10.233 -0.839 -0.091 0.00 0.00 -0.255 N ATOM 41 H LIG 1 -11.112 -0.349 0.006 0.00 0.00 +0.158 HD ATOM 42 C LIG 1 -10.199 -2.116 0.408 0.00 0.00 +0.219 C ATOM 43 O LIG 1 -11.198 -2.627 0.908 0.00 0.00 -0.275 OA ATOM 44 C LIG 1 -8.911 -2.884 0.222 0.00 0.00 +0.098 C ATOM 45 C LIG 1 -7.720 -1.944 0.118 0.00 0.00 +0.041 C ENDBRANCH 31 37 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 7