REMARK Name = LIG001952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.863 -0.273 3.757 0.00 0.00 +0.215 C ATOM 2 N LIG 1 -0.559 0.175 3.640 0.00 0.00 -0.315 N ATOM 3 H LIG 1 -0.386 1.152 3.439 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.148 -1.446 3.958 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.867 0.848 3.587 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -3.791 3.226 -2.039 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -4.250 2.571 -0.777 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -4.130 1.241 -0.399 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -3.431 0.206 -1.230 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -4.765 0.993 0.890 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -4.964 -0.321 1.512 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -4.767 -0.556 2.754 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -4.323 0.406 3.757 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -5.255 1.573 3.852 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -5.600 2.385 2.781 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -6.359 3.395 3.369 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -7.045 4.507 2.672 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -6.445 3.190 4.667 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -5.758 2.055 4.968 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -5.166 2.188 1.463 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -4.999 3.512 0.427 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -5.451 -1.451 0.665 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.394 -1.247 -0.351 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -6.835 -2.328 -1.120 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -6.346 -3.608 -0.864 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -6.888 -4.933 -1.817 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -5.425 -3.823 0.159 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.980 -2.745 0.929 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 0.566 -0.737 3.628 0.00 0.00 +0.104 C BRANCH 29 30 ATOM 30 C LIG 1 0.814 -1.319 2.236 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 1.254 -0.249 1.231 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 1.567 -0.816 -0.157 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 0.316 -1.247 -0.927 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 0.628 -1.790 -2.326 0.00 0.00 +0.000 C BRANCH 34 35 ATOM 35 C LIG 1 0.506 -0.770 -3.466 0.00 0.00 +0.009 C BRANCH 35 36 ATOM 36 C LIG 1 1.473 0.410 -3.418 0.00 0.00 +0.096 C BRANCH 36 37 ATOM 37 C LIG 1 2.929 0.001 -3.552 0.00 0.00 +0.214 C ATOM 38 N LIG 1 3.812 0.983 -3.145 0.00 0.00 -0.304 N ATOM 39 H LIG 1 3.450 1.646 -2.469 0.00 0.00 +0.149 HD ATOM 40 O LIG 1 3.295 -1.075 -4.010 0.00 0.00 -0.276 OA BRANCH 38 41 ATOM 41 C LIG 1 5.222 0.646 -2.979 0.00 0.00 +0.156 C ATOM 42 C LIG 1 6.102 1.871 -3.185 0.00 0.00 +0.038 C BRANCH 41 43 ATOM 43 C LIG 1 5.418 0.103 -1.548 0.00 0.00 +0.234 C ATOM 44 N LIG 1 6.526 -0.706 -1.384 0.00 0.00 -0.302 N ATOM 45 H LIG 1 6.816 -1.204 -2.225 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 4.679 0.416 -0.617 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 6.724 -1.444 -0.137 0.00 0.00 +0.160 C ATOM 48 C LIG 1 7.830 -2.475 -0.396 0.00 0.00 +0.240 C ATOM 49 O LIG 1 7.747 -3.303 -1.302 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 8.988 -2.347 0.326 0.00 0.00 -0.255 N ATOM 51 H LIG 1 9.709 -3.017 0.091 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 9.478 -1.156 0.793 0.00 0.00 +0.219 C ATOM 53 O LIG 1 10.679 -1.001 0.991 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 8.488 -0.028 0.944 0.00 0.00 +0.098 C ATOM 55 C LIG 1 7.071 -0.563 1.064 0.00 0.00 +0.041 C ENDBRANCH 44 47 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 15