REMARK Name = LIG001760 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.183 -0.132 -1.062 0.00 0.00 +0.030 C ATOM 2 C LIG 1 0.286 -1.365 -0.807 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -1.101 -1.003 -0.277 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -1.613 0.184 -0.955 0.00 0.00 -0.301 N ATOM 5 C LIG 1 -2.804 0.267 -1.665 0.00 0.00 +0.216 C ATOM 6 O LIG 1 -3.181 1.321 -2.176 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.803 1.394 -0.832 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.623 1.111 -0.355 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 2.642 -0.407 -0.678 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 2.735 -0.648 0.733 0.00 0.00 -0.492 OA BRANCH 10 14 ATOM 11 C LIG 1 6.683 -1.597 1.741 0.00 0.00 -0.037 A ATOM 12 C LIG 1 5.797 -2.587 1.276 0.00 0.00 +0.008 A ATOM 13 C LIG 1 4.476 -2.273 0.943 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.026 -0.962 1.061 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.863 0.030 1.555 0.00 0.00 +0.046 A ATOM 16 C LIG 1 6.183 -0.285 1.887 0.00 0.00 +0.008 A BRANCH 11 18 ATOM 17 C LIG 1 8.240 -1.810 3.659 0.00 0.00 +0.021 C ATOM 18 C LIG 1 8.155 -1.899 2.112 0.00 0.00 +0.015 C ATOM 19 C LIG 1 8.610 -3.334 1.734 0.00 0.00 +0.021 C BRANCH 18 20 ATOM 20 C LIG 1 9.127 -0.940 1.381 0.00 0.00 -0.037 A ATOM 21 C LIG 1 10.152 -0.243 2.042 0.00 0.00 +0.008 A ATOM 22 C LIG 1 11.035 0.592 1.341 0.00 0.00 +0.046 A ATOM 23 C LIG 1 10.917 0.745 -0.038 0.00 0.00 +0.121 A ATOM 24 C LIG 1 9.898 0.071 -0.708 0.00 0.00 +0.046 A ATOM 25 C LIG 1 9.022 -0.766 -0.012 0.00 0.00 +0.008 A BRANCH 23 26 ATOM 26 O LIG 1 11.718 1.517 -0.833 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 12.928 2.011 -0.243 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 C LIG 1 13.755 2.658 -1.361 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 C LIG 1 15.030 3.280 -0.794 0.00 0.00 +0.143 C ATOM 30 CL LIG 1 15.844 4.305 -2.009 0.00 0.00 -0.123 Cl ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 O LIG 1 14.098 1.641 -2.317 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 13.250 1.275 -2.634 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 11 18 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 33 ATOM 33 C LIG 1 -3.623 -1.009 -1.791 0.00 0.00 +0.096 C BRANCH 33 34 ATOM 34 C LIG 1 -4.853 -0.878 -2.695 0.00 0.00 +0.011 C BRANCH 34 35 ATOM 35 C LIG 1 -6.138 -0.459 -1.972 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 -6.132 0.979 -1.446 0.00 0.00 +0.101 C BRANCH 36 37 ATOM 37 N LIG 1 -7.427 1.317 -0.854 0.00 0.00 -0.343 N ATOM 38 H LIG 1 -7.633 0.772 -0.010 0.00 0.00 +0.146 HD BRANCH 37 39 ATOM 39 C LIG 1 -8.553 1.500 -1.655 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -9.825 1.171 -1.203 0.00 0.00 +0.070 A ATOM 41 C LIG 1 -10.252 0.544 0.051 0.00 0.00 +0.256 C ATOM 42 N LIG 1 -11.610 0.386 -0.021 0.00 0.00 -0.222 N ATOM 43 C LIG 1 -12.109 0.897 -1.188 0.00 0.00 +0.255 C ATOM 44 O LIG 1 -13.264 0.946 -1.564 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 -9.498 0.232 0.955 0.00 0.00 -0.269 OA ATOM 46 C LIG 1 -10.968 1.383 -1.958 0.00 0.00 +0.051 A ATOM 47 C LIG 1 -10.928 1.957 -3.211 0.00 0.00 +0.014 A ATOM 48 C LIG 1 -9.673 2.325 -3.692 0.00 0.00 +0.003 A ATOM 49 C LIG 1 -8.508 2.107 -2.922 0.00 0.00 +0.024 A BRANCH 42 50 ATOM 50 C LIG 1 -12.460 -0.080 1.063 0.00 0.00 +0.171 C ATOM 51 C LIG 1 -12.613 1.037 2.101 0.00 0.00 +0.240 C ATOM 52 O LIG 1 -12.526 2.234 1.835 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 -12.954 0.631 3.371 0.00 0.00 -0.255 N ATOM 54 H LIG 1 -13.102 1.370 4.045 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 -13.172 -0.648 3.821 0.00 0.00 +0.219 C ATOM 56 O LIG 1 -13.571 -0.859 4.963 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 -12.972 -1.763 2.818 0.00 0.00 +0.098 C ATOM 58 C LIG 1 -11.981 -1.365 1.735 0.00 0.00 +0.041 C ENDBRANCH 42 50 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 17