REMARK Name = LIG001072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.110 -1.880 -0.280 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -0.730 -3.328 0.057 0.00 0.00 +0.026 C ATOM 3 C LIG 1 0.753 -3.424 0.408 0.00 0.00 +0.108 C ATOM 4 N LIG 1 1.182 -2.421 1.381 0.00 0.00 -0.301 N ATOM 5 C LIG 1 2.470 -2.357 1.904 0.00 0.00 +0.216 C ATOM 6 O LIG 1 2.779 -1.573 2.802 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 0.144 -1.561 1.943 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -0.703 -0.912 0.850 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -2.599 -1.751 -0.631 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 -3.390 -2.161 0.484 0.00 0.00 -0.492 OA BRANCH 10 14 ATOM 11 C LIG 1 -7.586 -2.196 0.257 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -6.877 -2.661 1.375 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -5.478 -2.628 1.404 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -4.748 -2.138 0.321 0.00 0.00 +0.121 A ATOM 15 C LIG 1 -5.433 -1.675 -0.798 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -6.833 -1.705 -0.828 0.00 0.00 +0.008 A BRANCH 11 18 ATOM 17 C LIG 1 -9.825 -2.667 1.481 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -9.132 -2.206 0.171 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -9.509 -3.264 -0.900 0.00 0.00 +0.021 C BRANCH 18 20 ATOM 20 C LIG 1 -9.671 -0.789 -0.138 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -10.505 -0.508 -1.231 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -10.973 0.790 -1.464 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -10.631 1.839 -0.611 0.00 0.00 +0.121 A ATOM 24 C LIG 1 -9.797 1.584 0.472 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.326 0.286 0.706 0.00 0.00 +0.008 A BRANCH 23 26 ATOM 26 O LIG 1 -11.160 3.052 -0.952 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 -11.067 4.090 0.018 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 C LIG 1 -11.875 5.315 -0.436 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 C LIG 1 -13.380 5.035 -0.532 0.00 0.00 +0.143 C ATOM 30 CL LIG 1 -13.845 4.260 -2.064 0.00 0.00 -0.123 Cl ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 O LIG 1 -11.654 6.368 0.516 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 -11.967 7.198 0.112 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 3.490 -3.324 1.311 0.00 0.00 +0.096 C BRANCH 33 34 ATOM 34 C LIG 1 4.919 -3.106 1.816 0.00 0.00 +0.011 C BRANCH 34 35 ATOM 35 C LIG 1 5.595 -1.813 1.340 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 5.762 -1.737 -0.178 0.00 0.00 +0.101 C BRANCH 36 37 ATOM 37 N LIG 1 6.485 -0.533 -0.575 0.00 0.00 -0.344 N ATOM 38 H LIG 1 5.973 0.320 -0.351 0.00 0.00 +0.146 HD BRANCH 37 39 ATOM 39 C LIG 1 7.863 -0.391 -0.427 0.00 0.00 +0.028 A ATOM 40 C LIG 1 8.414 0.891 -0.605 0.00 0.00 +0.036 A ATOM 41 C LIG 1 9.787 1.035 -0.539 0.00 0.00 +0.051 A ATOM 42 C LIG 1 10.619 2.228 -0.669 0.00 0.00 +0.255 C ATOM 43 N LIG 1 11.919 1.812 -0.567 0.00 0.00 -0.222 N ATOM 44 C LIG 1 11.996 0.468 -0.318 0.00 0.00 +0.254 C ATOM 45 O LIG 1 12.982 -0.219 -0.131 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 10.183 3.353 -0.820 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 10.625 -0.038 -0.325 0.00 0.00 +0.050 A ATOM 48 C LIG 1 10.137 -1.317 -0.176 0.00 0.00 +0.015 A ATOM 49 C LIG 1 8.745 -1.484 -0.244 0.00 0.00 +0.024 A BRANCH 43 50 ATOM 50 C LIG 1 13.076 2.692 -0.495 0.00 0.00 +0.171 C ATOM 51 C LIG 1 13.116 3.362 0.881 0.00 0.00 +0.240 C ATOM 52 O LIG 1 12.565 2.908 1.882 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 13.881 4.505 0.965 0.00 0.00 -0.255 N ATOM 54 H LIG 1 13.915 4.947 1.875 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 14.471 5.202 -0.060 0.00 0.00 +0.219 C ATOM 56 O LIG 1 15.069 6.252 0.152 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 14.399 4.575 -1.433 0.00 0.00 +0.098 C ATOM 58 C LIG 1 13.132 3.748 -1.597 0.00 0.00 +0.041 C ENDBRANCH 43 50 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 17