REMARK Name = LIG001979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.793 -0.460 0.903 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.692 0.597 1.120 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -0.722 0.009 1.064 0.00 0.00 +0.085 C ATOM 4 N LIG 1 -0.801 -1.230 1.836 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 0.107 -2.285 1.368 0.00 0.00 +0.085 C ATOM 6 C LIG 1 1.199 -1.792 0.416 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 4.595 0.149 1.885 0.00 0.00 +0.044 C ATOM 8 C LIG 1 4.208 0.304 0.439 0.00 0.00 -0.045 A ATOM 9 C LIG 1 2.901 0.042 -0.020 0.00 0.00 -0.038 A ATOM 10 C LIG 1 2.621 0.253 -1.381 0.00 0.00 +0.051 A ATOM 11 C LIG 1 3.620 0.658 -2.266 0.00 0.00 +0.142 A ATOM 12 C LIG 1 4.921 0.947 -1.826 0.00 0.00 +0.076 A ATOM 13 C LIG 1 5.195 0.747 -0.470 0.00 0.00 +0.030 A BRANCH 12 14 ATOM 14 N LIG 1 5.873 1.369 -2.764 0.00 0.00 -0.281 N ATOM 15 H LIG 1 5.477 1.684 -3.639 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 7.220 1.698 -2.701 0.00 0.00 +0.221 A ATOM 17 N LIG 1 7.966 1.426 -1.618 0.00 0.00 -0.198 NA ATOM 18 C LIG 1 9.267 1.786 -1.608 0.00 0.00 +0.147 A ATOM 19 C LIG 1 9.845 2.408 -2.708 0.00 0.00 +0.099 A ATOM 20 CL LIG 1 11.494 2.890 -2.766 0.00 0.00 -0.078 Cl ATOM 21 C LIG 1 9.016 2.634 -3.780 0.00 0.00 +0.137 A ATOM 22 N LIG 1 7.714 2.285 -3.803 0.00 0.00 -0.221 NA BRANCH 18 23 ATOM 23 N LIG 1 10.079 1.529 -0.463 0.00 0.00 -0.297 N ATOM 24 H LIG 1 10.573 2.408 -0.255 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 9.732 0.832 0.721 0.00 0.00 +0.058 A ATOM 26 C LIG 1 10.323 1.120 1.968 0.00 0.00 +0.110 A ATOM 27 C LIG 1 9.953 0.425 3.133 0.00 0.00 +0.029 A ATOM 28 C LIG 1 9.044 -0.626 3.061 0.00 0.00 +0.002 A ATOM 29 C LIG 1 8.512 -0.984 1.830 0.00 0.00 +0.002 A ATOM 30 C LIG 1 8.861 -0.270 0.676 0.00 0.00 +0.025 A BRANCH 26 31 ATOM 31 S LIG 1 11.530 2.422 2.144 0.00 0.00 +0.001 S ATOM 32 O LIG 1 11.465 2.903 3.511 0.00 0.00 -0.169 OA ATOM 33 O LIG 1 11.321 3.339 1.034 0.00 0.00 -0.169 OA BRANCH 31 34 ATOM 34 C LIG 1 13.114 1.604 1.889 0.00 0.00 +0.130 C ATOM 35 C LIG 1 13.440 0.619 3.008 0.00 0.00 +0.032 C ATOM 36 C LIG 1 14.218 2.653 1.771 0.00 0.00 +0.032 C ENDBRANCH 31 34 ENDBRANCH 26 31 ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 11 37 ATOM 37 O LIG 1 3.288 0.844 -3.590 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 3.482 -0.359 -4.356 0.00 0.00 +0.167 C ATOM 39 C LIG 1 2.159 -1.108 -4.497 0.00 0.00 +0.051 C ATOM 40 C LIG 1 3.979 0.071 -5.737 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 11 37 ENDBRANCH 1 9 BRANCH 4 41 ATOM 41 C LIG 1 -2.184 -1.709 2.031 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 C LIG 1 -2.969 -1.984 0.727 0.00 0.00 +0.230 C ATOM 43 N LIG 1 -4.355 -1.954 0.819 0.00 0.00 -0.297 N ATOM 44 C LIG 1 -5.153 -2.076 -0.401 0.00 0.00 +0.126 C ATOM 45 C LIG 1 -6.438 -1.229 -0.351 0.00 0.00 +0.124 C ATOM 46 N LIG 1 -7.242 -1.506 0.859 0.00 0.00 -0.325 N ATOM 47 C LIG 1 -6.588 -2.266 1.936 0.00 0.00 +0.124 C ATOM 48 C LIG 1 -5.107 -1.850 2.075 0.00 0.00 +0.126 C ATOM 49 O LIG 1 -2.414 -2.224 -0.348 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 -8.626 -1.360 0.810 0.00 0.00 +0.066 A ATOM 51 C LIG 1 -9.527 -2.202 1.532 0.00 0.00 +0.145 A ATOM 52 F LIG 1 -9.056 -3.229 2.262 0.00 0.00 -0.204 F ATOM 53 C LIG 1 -10.916 -2.042 1.499 0.00 0.00 +0.054 A ATOM 54 C LIG 1 -11.405 -1.009 0.734 0.00 0.00 +0.052 A ATOM 55 C LIG 1 -12.775 -0.559 0.505 0.00 0.00 +0.255 C ATOM 56 N LIG 1 -12.701 0.533 -0.314 0.00 0.00 -0.222 N ATOM 57 C LIG 1 -11.405 0.812 -0.656 0.00 0.00 +0.255 C ATOM 58 O LIG 1 -10.974 1.670 -1.402 0.00 0.00 -0.270 OA ATOM 59 O LIG 1 -13.756 -1.081 0.996 0.00 0.00 -0.270 OA ATOM 60 C LIG 1 -10.569 -0.171 0.028 0.00 0.00 +0.051 A ATOM 61 C LIG 1 -9.193 -0.324 0.040 0.00 0.00 +0.039 A BRANCH 56 62 ATOM 62 C LIG 1 -13.835 1.325 -0.770 0.00 0.00 +0.171 C ATOM 63 C LIG 1 -14.559 1.904 0.445 0.00 0.00 +0.240 C ATOM 64 O LIG 1 -13.978 2.537 1.326 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 -15.903 1.646 0.544 0.00 0.00 -0.255 N ATOM 66 H LIG 1 -16.353 2.026 1.366 0.00 0.00 +0.158 HD ATOM 67 C LIG 1 -16.573 0.591 -0.020 0.00 0.00 +0.219 C ATOM 68 O LIG 1 -17.681 0.262 0.394 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 -15.865 -0.179 -1.108 0.00 0.00 +0.098 C ATOM 70 C LIG 1 -14.759 0.626 -1.764 0.00 0.00 +0.041 C ENDBRANCH 56 62 ENDBRANCH 46 50 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 13