REMARK Name = LIG000123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.652 3.364 1.112 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -2.520 2.522 0.001 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -1.255 2.026 -0.391 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.104 2.403 0.328 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -0.251 3.258 1.433 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.504 3.747 1.813 0.00 0.00 +0.030 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 -5.915 -0.191 0.556 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -5.219 0.975 0.929 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -5.828 2.232 0.857 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -7.195 2.310 0.499 0.00 0.00 +0.051 A ATOM 11 N LIG 1 -7.895 3.538 0.587 0.00 0.00 -0.320 N ATOM 12 H LIG 1 -8.881 3.577 0.364 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 -7.361 4.715 1.093 0.00 0.00 +0.279 A ATOM 14 C LIG 1 -5.950 4.644 1.425 0.00 0.00 +0.178 A ATOM 15 N LIG 1 -5.178 5.619 1.973 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 -3.952 5.125 2.101 0.00 0.00 -0.059 NA ATOM 17 N LIG 1 -3.908 3.910 1.485 0.00 0.00 -0.211 N ATOM 18 O LIG 1 -8.056 5.719 1.221 0.00 0.00 -0.265 OA ATOM 19 C LIG 1 -7.893 1.169 0.113 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -5.204 3.494 1.235 0.00 0.00 +0.109 A ATOM 21 C LIG 1 -7.250 -0.071 0.134 0.00 0.00 +0.010 A BRANCH 7 25 ATOM 22 C LIG 1 -3.991 -3.949 0.726 0.00 0.00 +0.214 A ATOM 23 N LIG 1 -3.447 -2.985 -0.046 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 -4.098 -1.797 -0.079 0.00 0.00 +0.123 A ATOM 25 C LIG 1 -5.269 -1.507 0.629 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.793 -2.540 1.417 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -5.150 -3.776 1.467 0.00 0.00 +0.068 A BRANCH 22 29 ATOM 28 C LIG 1 -2.210 -5.293 0.019 0.00 0.00 +0.279 C ATOM 29 O LIG 1 -3.391 -5.189 0.811 0.00 0.00 -0.480 OA ENDBRANCH 22 29 ENDBRANCH 7 25 ENDBRANCH 1 17 BRANCH 4 30 ATOM 30 N LIG 1 1.151 1.925 -0.083 0.00 0.00 -0.326 N ATOM 31 C LIG 1 1.653 0.822 0.769 0.00 0.00 +0.124 C ATOM 32 C LIG 1 2.906 0.189 0.131 0.00 0.00 +0.127 C ATOM 33 N LIG 1 3.940 1.181 -0.227 0.00 0.00 -0.295 N ATOM 34 C LIG 1 5.259 0.841 -0.502 0.00 0.00 +0.240 C ATOM 35 O LIG 1 6.003 1.539 -1.191 0.00 0.00 -0.271 OA ATOM 36 C LIG 1 3.428 2.363 -0.938 0.00 0.00 +0.127 C ATOM 37 C LIG 1 2.181 2.973 -0.276 0.00 0.00 +0.124 C BRANCH 34 38 ATOM 38 C LIG 1 5.771 -0.425 0.072 0.00 0.00 +0.071 C ATOM 39 C LIG 1 6.772 -1.056 -0.559 0.00 0.00 +0.056 C BRANCH 39 40 ATOM 40 C LIG 1 7.321 -2.307 0.019 0.00 0.00 +0.186 C ATOM 41 O LIG 1 7.035 -2.674 1.154 0.00 0.00 -0.287 OA BRANCH 40 42 ATOM 42 C LIG 1 8.258 -3.108 -0.814 0.00 0.00 +0.022 A ATOM 43 C LIG 1 8.170 -3.145 -2.216 0.00 0.00 +0.014 A ATOM 44 C LIG 1 9.061 -3.933 -2.951 0.00 0.00 +0.039 A ATOM 45 C LIG 1 10.029 -4.681 -2.288 0.00 0.00 +0.123 A ATOM 46 F LIG 1 10.881 -5.434 -2.997 0.00 0.00 -0.205 F ATOM 47 C LIG 1 10.123 -4.662 -0.900 0.00 0.00 +0.039 A ATOM 48 C LIG 1 9.230 -3.881 -0.160 0.00 0.00 +0.014 A ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 34 38 ENDBRANCH 4 30 BRANCH 3 49 ATOM 49 C LIG 1 -1.149 1.127 -1.602 0.00 0.00 +0.419 C ATOM 50 F LIG 1 -2.377 0.796 -2.111 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -0.547 -0.070 -1.345 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -0.474 1.689 -2.643 0.00 0.00 -0.166 F ENDBRANCH 3 49 TORSDOF 8