REMARK Name = LIG000224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.279 0.995 0.826 0.00 0.00 -0.482 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.810 -0.123 1.421 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -3.527 -1.009 0.589 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -4.124 -2.142 1.169 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -4.024 -2.383 2.539 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.328 -1.492 3.350 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -2.726 -0.361 2.796 0.00 0.00 +0.046 A BRANCH 3 8 ATOM 8 C LIG 1 -3.643 -0.785 -0.858 0.00 0.00 -0.009 A ATOM 9 C LIG 1 -4.813 -0.318 -1.446 0.00 0.00 -0.010 A ATOM 10 C LIG 1 -6.125 0.015 -0.818 0.00 0.00 +0.145 C ATOM 11 N LIG 1 -6.909 0.497 -1.952 0.00 0.00 -0.282 N ATOM 12 C LIG 1 -6.209 0.427 -3.144 0.00 0.00 +0.248 C ATOM 13 O LIG 1 -6.592 0.736 -4.255 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -4.873 -0.084 -2.822 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -3.809 -0.309 -3.672 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -2.632 -0.790 -3.103 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -2.552 -1.023 -1.716 0.00 0.00 +0.009 A BRANCH 11 18 ATOM 18 C LIG 1 -8.309 0.911 -1.875 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -8.985 0.519 -0.555 0.00 0.00 +0.240 C ATOM 20 O LIG 1 -9.235 -0.646 -0.250 0.00 0.00 -0.273 OA ATOM 21 N LIG 1 -9.178 1.522 0.363 0.00 0.00 -0.255 N ATOM 22 H LIG 1 -9.544 1.221 1.258 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 -8.606 2.770 0.351 0.00 0.00 +0.219 C ATOM 24 O LIG 1 -8.563 3.452 1.371 0.00 0.00 -0.275 OA ATOM 25 C LIG 1 -7.970 3.219 -0.945 0.00 0.00 +0.098 C ATOM 26 C LIG 1 -8.490 2.414 -2.127 0.00 0.00 +0.041 C ENDBRANCH 11 18 ENDBRANCH 3 8 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 -0.998 1.406 1.273 0.00 0.00 +0.326 C BRANCH 27 29 ATOM 28 O LIG 1 0.096 -0.642 0.507 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 0.194 0.461 1.042 0.00 0.00 +0.270 C ATOM 30 N LIG 1 1.392 1.014 1.496 0.00 0.00 -0.204 N ATOM 31 H LIG 1 1.421 1.944 1.899 0.00 0.00 +0.177 HD BRANCH 30 32 ATOM 32 N LIG 1 2.550 0.314 1.323 0.00 0.00 -0.188 NA ATOM 33 C LIG 1 3.640 0.892 1.704 0.00 0.00 +0.140 C BRANCH 33 34 ATOM 34 C LIG 1 4.908 0.209 1.530 0.00 0.00 +0.022 A ATOM 35 C LIG 1 5.177 -1.121 1.053 0.00 0.00 +0.010 A ATOM 36 C LIG 1 6.567 -1.314 1.062 0.00 0.00 +0.073 A ATOM 37 C LIG 1 7.152 -2.525 0.645 0.00 0.00 +0.028 A ATOM 38 C LIG 1 6.313 -3.551 0.205 0.00 0.00 +0.002 A ATOM 39 C LIG 1 4.934 -3.385 0.185 0.00 0.00 +0.001 A ATOM 40 N LIG 1 7.107 -0.132 1.521 0.00 0.00 -0.218 N ATOM 41 C LIG 1 4.358 -2.182 0.607 0.00 0.00 +0.011 A ATOM 42 C LIG 1 6.132 0.789 1.807 0.00 0.00 +0.122 A BRANCH 40 43 ATOM 43 S LIG 1 8.773 0.226 1.564 0.00 0.00 +0.084 S ATOM 44 O LIG 1 9.388 -0.894 2.251 0.00 0.00 -0.148 OA ATOM 45 O LIG 1 8.881 1.587 2.054 0.00 0.00 -0.148 OA BRANCH 43 46 ATOM 46 C LIG 1 9.276 0.223 -0.134 0.00 0.00 +0.111 A ATOM 47 C LIG 1 8.570 0.986 -1.072 0.00 0.00 +0.029 A ATOM 48 C LIG 1 8.963 0.961 -2.410 0.00 0.00 +0.002 A ATOM 49 C LIG 1 10.056 0.187 -2.805 0.00 0.00 +0.000 A ATOM 50 C LIG 1 10.765 -0.563 -1.863 0.00 0.00 +0.002 A ATOM 51 C LIG 1 10.379 -0.545 -0.522 0.00 0.00 +0.029 A ENDBRANCH 43 46 ENDBRANCH 40 43 ENDBRANCH 33 34 ENDBRANCH 30 32 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 9