REMARK Name = LIG000079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.125 0.031 0.049 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -3.390 0.792 0.513 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -4.446 0.511 -0.606 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -4.653 1.816 -1.396 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -5.988 2.204 -1.322 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -6.473 3.346 -1.925 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.559 4.126 -2.633 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.206 3.759 -2.723 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.098 5.563 -3.414 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -6.706 1.294 -0.571 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -7.689 1.360 -0.350 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.742 2.595 -2.099 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -5.901 0.270 -0.095 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -6.312 -0.626 0.625 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -3.854 -0.683 -1.438 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -4.096 -2.105 -0.834 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.846 -3.224 -1.846 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.844 -3.145 -3.002 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -5.322 -1.719 -3.275 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -4.231 -0.702 -2.953 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -2.411 -0.363 -1.349 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -1.800 -1.122 -1.650 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -3.835 0.559 1.951 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -4.471 1.612 2.634 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -4.646 2.782 2.000 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -4.920 1.468 3.947 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -5.689 2.774 4.760 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -4.743 0.258 4.611 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -4.125 -0.803 3.952 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.679 -0.656 2.633 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 -0.591 1.464 1.341 0.00 0.00 -0.314 N ATOM 32 H LIG 1 -1.233 1.315 2.108 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -0.838 0.889 0.108 0.00 0.00 +0.231 C ATOM 34 O LIG 1 -0.059 1.003 -0.836 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 0.572 2.294 1.585 0.00 0.00 +0.104 C BRANCH 35 36 ATOM 36 C LIG 1 1.640 1.569 2.402 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 2.249 0.370 1.668 0.00 0.00 +0.006 C BRANCH 37 38 ATOM 38 C LIG 1 3.399 -0.238 2.474 0.00 0.00 +0.035 C BRANCH 38 44 ATOM 39 N LIG 1 6.590 -0.889 -0.671 0.00 0.00 -0.282 N ATOM 40 C LIG 1 6.428 -2.266 -0.725 0.00 0.00 +0.248 C ATOM 41 O LIG 1 7.005 -3.064 -1.437 0.00 0.00 -0.270 OA ATOM 42 C LIG 1 5.405 -2.615 0.265 0.00 0.00 +0.042 A ATOM 43 C LIG 1 4.924 -1.435 0.836 0.00 0.00 -0.015 A ATOM 44 C LIG 1 3.951 -1.481 1.828 0.00 0.00 -0.042 A ATOM 45 C LIG 1 3.475 -2.750 2.207 0.00 0.00 +0.004 A ATOM 46 C LIG 1 3.968 -3.929 1.615 0.00 0.00 +0.001 A ATOM 47 C LIG 1 4.950 -3.868 0.628 0.00 0.00 +0.013 A ATOM 48 C LIG 1 5.594 -0.263 0.194 0.00 0.00 +0.145 C BRANCH 39 55 ATOM 49 O LIG 1 9.875 2.248 0.675 0.00 0.00 -0.275 OA ATOM 50 C LIG 1 9.239 1.537 -0.098 0.00 0.00 +0.219 C ATOM 51 N LIG 1 8.228 2.062 -0.862 0.00 0.00 -0.255 N ATOM 52 H LIG 1 8.059 3.051 -0.738 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 7.247 1.372 -1.533 0.00 0.00 +0.240 C ATOM 54 O LIG 1 6.229 1.956 -1.904 0.00 0.00 -0.273 OA ATOM 55 C LIG 1 7.417 -0.152 -1.631 0.00 0.00 +0.163 C ATOM 56 C LIG 1 8.905 -0.499 -1.506 0.00 0.00 +0.041 C ATOM 57 C LIG 1 9.468 0.050 -0.204 0.00 0.00 +0.098 C ENDBRANCH 39 55 ENDBRANCH 38 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 33 TORSDOF 8