REMARK Name = LIG001717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.419 -2.683 1.317 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.914 -3.062 1.250 0.00 0.00 -0.312 N ATOM 3 H LIG 1 -1.297 -3.399 0.374 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.898 -2.142 2.312 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.238 -3.031 0.060 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 2.202 -2.084 -0.377 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 3.885 -0.544 0.276 0.00 0.00 +0.151 A ATOM 8 C LIG 1 3.267 -1.797 0.431 0.00 0.00 +0.148 A ATOM 9 C LIG 1 3.810 -2.702 1.353 0.00 0.00 +0.049 A ATOM 10 C LIG 1 4.931 -2.353 2.120 0.00 0.00 +0.019 A ATOM 11 C LIG 1 5.518 -1.097 1.966 0.00 0.00 +0.020 A ATOM 12 BR LIG 1 7.038 -0.637 2.999 0.00 0.00 -0.050 Br ATOM 13 C LIG 1 5.001 -0.185 1.050 0.00 0.00 +0.047 A BRANCH 7 14 ATOM 14 S LIG 1 3.273 0.625 -0.922 0.00 0.00 +0.076 S ATOM 15 O LIG 1 1.825 0.666 -0.844 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 4.048 1.847 -0.788 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 N LIG 1 3.676 -0.095 -2.409 0.00 0.00 -0.213 N ATOM 18 H LIG 1 3.012 -0.850 -2.602 0.00 0.00 +0.174 HD BRANCH 17 20 ATOM 19 C LIG 1 5.336 -1.868 -2.734 0.00 0.00 +0.146 A ATOM 20 C LIG 1 5.047 -0.492 -2.606 0.00 0.00 +0.090 A ATOM 21 C LIG 1 6.063 0.476 -2.649 0.00 0.00 +0.041 A ATOM 22 C LIG 1 7.393 0.039 -2.789 0.00 0.00 +0.046 A ATOM 23 C LIG 1 7.640 -1.318 -2.899 0.00 0.00 +0.171 A ATOM 24 O LIG 1 8.981 -1.524 -3.029 0.00 0.00 -0.354 OA ATOM 25 N LIG 1 9.642 -0.305 -3.022 0.00 0.00 -0.082 NA ATOM 26 C LIG 1 8.687 0.627 -2.861 0.00 0.00 +0.088 A ATOM 27 C LIG 1 9.060 2.062 -2.782 0.00 0.00 +0.070 C ATOM 28 C LIG 1 6.658 -2.309 -2.884 0.00 0.00 +0.097 A BRANCH 19 30 ATOM 29 C LIG 1 4.479 -4.088 -2.596 0.00 0.00 +0.277 C ATOM 30 O LIG 1 4.235 -2.695 -2.715 0.00 0.00 -0.493 OA ENDBRANCH 19 30 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 7 14 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 -1.841 -2.795 2.333 0.00 0.00 +0.106 C BRANCH 31 32 ATOM 32 C LIG 1 -2.577 -1.465 2.165 0.00 0.00 +0.037 C BRANCH 32 33 ATOM 33 C LIG 1 -1.716 -0.247 2.530 0.00 0.00 +0.103 C BRANCH 33 34 ATOM 34 N LIG 1 -2.530 0.977 2.486 0.00 0.00 -0.343 N ATOM 35 H LIG 1 -3.355 0.907 3.098 0.00 0.00 +0.146 HD BRANCH 34 36 ATOM 36 C LIG 1 -2.862 1.511 1.236 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -4.151 1.947 0.950 0.00 0.00 +0.070 A ATOM 38 C LIG 1 -5.381 1.848 1.741 0.00 0.00 +0.256 C ATOM 39 N LIG 1 -6.381 2.429 1.001 0.00 0.00 -0.222 N ATOM 40 C LIG 1 -5.929 2.808 -0.231 0.00 0.00 +0.255 C ATOM 41 O LIG 1 -6.556 3.288 -1.156 0.00 0.00 -0.270 OA ATOM 42 O LIG 1 -5.468 1.270 2.814 0.00 0.00 -0.269 OA ATOM 43 C LIG 1 -4.498 2.513 -0.268 0.00 0.00 +0.051 A ATOM 44 C LIG 1 -3.581 2.688 -1.287 0.00 0.00 +0.014 A ATOM 45 C LIG 1 -2.271 2.273 -1.036 0.00 0.00 +0.003 A ATOM 46 C LIG 1 -1.917 1.704 0.211 0.00 0.00 +0.024 A BRANCH 39 47 ATOM 47 C LIG 1 -7.771 2.463 1.438 0.00 0.00 +0.171 C ATOM 48 C LIG 1 -8.324 3.881 1.321 0.00 0.00 +0.240 C ATOM 49 O LIG 1 -7.873 4.814 1.979 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 -9.331 4.096 0.399 0.00 0.00 -0.255 N ATOM 51 H LIG 1 -9.690 5.039 0.339 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 -9.852 3.209 -0.504 0.00 0.00 +0.219 C ATOM 53 O LIG 1 -10.759 3.550 -1.263 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 -9.244 1.826 -0.539 0.00 0.00 +0.098 C ATOM 55 C LIG 1 -8.679 1.409 0.808 0.00 0.00 +0.041 C ENDBRANCH 39 47 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 13