REMARK Name = LIG001872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.915 -1.428 2.021 0.00 0.00 +0.061 A ATOM 2 C LIG 1 -3.949 -1.772 3.392 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -2.877 -2.489 3.947 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.785 -2.866 3.162 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -1.757 -2.527 1.811 0.00 0.00 +0.106 A ATOM 6 C LIG 1 -2.816 -1.824 1.236 0.00 0.00 +0.043 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -5.903 1.278 -1.617 0.00 0.00 +0.089 A ATOM 8 C LIG 1 -5.808 0.593 -0.395 0.00 0.00 +0.119 A ATOM 9 C LIG 1 -7.019 0.719 0.215 0.00 0.00 +0.151 A ATOM 10 C LIG 1 -7.301 0.150 1.481 0.00 0.00 +0.278 A ATOM 11 N LIG 1 -6.216 -0.539 1.970 0.00 0.00 -0.305 N ATOM 12 H LIG 1 -6.331 -0.949 2.888 0.00 0.00 +0.170 HD ATOM 13 C LIG 1 -4.989 -0.640 1.322 0.00 0.00 +0.145 A ATOM 14 O LIG 1 -8.358 0.244 2.093 0.00 0.00 -0.265 OA ATOM 15 N LIG 1 -7.784 1.458 -0.631 0.00 0.00 -0.260 N ATOM 16 C LIG 1 -9.155 1.863 -0.433 0.00 0.00 +0.173 C ATOM 17 N LIG 1 -4.734 -0.104 0.159 0.00 0.00 -0.225 NA ATOM 18 N LIG 1 -7.129 1.818 -1.763 0.00 0.00 -0.174 NA BRANCH 7 19 ATOM 19 C LIG 1 -4.858 1.453 -2.665 0.00 0.00 +0.059 C BRANCH 19 21 ATOM 20 C LIG 1 -5.717 -0.276 -4.328 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -4.556 0.176 -3.452 0.00 0.00 +0.003 C ENDBRANCH 19 21 ENDBRANCH 7 19 ENDBRANCH 1 13 BRANCH 5 22 ATOM 22 S LIG 1 -0.390 -3.062 0.812 0.00 0.00 +0.061 S ATOM 23 O LIG 1 0.011 -4.365 1.300 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 -0.717 -2.850 -0.582 0.00 0.00 -0.153 OA BRANCH 22 25 ATOM 25 N LIG 1 0.834 -1.946 1.226 0.00 0.00 -0.174 NA ATOM 26 C LIG 1 2.206 -2.457 0.899 0.00 0.00 +0.128 C ATOM 27 C LIG 1 3.262 -1.345 0.922 0.00 0.00 +0.125 C ATOM 28 N LIG 1 2.941 -0.242 0.006 0.00 0.00 -0.295 N ATOM 29 C LIG 1 3.856 0.609 -0.584 0.00 0.00 +0.240 C ATOM 30 O LIG 1 3.551 1.408 -1.467 0.00 0.00 -0.271 OA ATOM 31 C LIG 1 1.530 -0.114 -0.366 0.00 0.00 +0.125 C ATOM 32 C LIG 1 0.597 -0.532 0.776 0.00 0.00 +0.128 C BRANCH 29 33 ATOM 33 C LIG 1 5.256 0.536 -0.099 0.00 0.00 +0.071 C ATOM 34 C LIG 1 6.230 1.100 -0.827 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 7.625 1.047 -0.324 0.00 0.00 +0.186 C ATOM 36 O LIG 1 7.880 0.626 0.801 0.00 0.00 -0.287 OA BRANCH 35 37 ATOM 37 C LIG 1 8.720 1.540 -1.206 0.00 0.00 +0.022 A ATOM 38 C LIG 1 9.903 1.979 -0.600 0.00 0.00 +0.015 A ATOM 39 C LIG 1 10.966 2.440 -1.381 0.00 0.00 +0.046 A ATOM 40 C LIG 1 10.868 2.464 -2.774 0.00 0.00 +0.120 A ATOM 41 C LIG 1 9.695 2.016 -3.382 0.00 0.00 +0.046 A ATOM 42 C LIG 1 8.626 1.550 -2.603 0.00 0.00 +0.015 A BRANCH 40 43 ATOM 43 O LIG 1 11.974 2.947 -3.415 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 11.954 2.931 -4.838 0.00 0.00 +0.277 C ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 29 33 ENDBRANCH 22 25 ENDBRANCH 5 22 BRANCH 2 45 ATOM 45 O LIG 1 -5.047 -1.380 4.117 0.00 0.00 -0.492 OA BRANCH 45 46 ATOM 46 C LIG 1 -5.098 -1.711 5.506 0.00 0.00 +0.226 C ATOM 47 C LIG 1 -6.409 -1.182 6.061 0.00 0.00 +0.048 C ENDBRANCH 45 46 ENDBRANCH 2 45 TORSDOF 11