REMARK Name = LIG001298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.170 0.313 1.760 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.186 -1.190 1.417 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -1.872 -0.955 1.719 0.00 0.00 -0.313 N ATOM 4 H LIG 1 -1.333 -1.807 1.827 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.561 -2.359 1.330 0.00 0.00 -0.272 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.113 0.013 1.205 0.00 0.00 +0.324 C BRANCH 6 7 ATOM 7 O LIG 1 -5.468 -0.346 0.929 0.00 0.00 -0.481 OA BRANCH 7 9 ATOM 8 C LIG 1 -6.493 0.815 -0.921 0.00 0.00 +0.151 A ATOM 9 C LIG 1 -5.764 -0.258 -0.403 0.00 0.00 +0.148 A ATOM 10 C LIG 1 -5.423 -1.327 -1.236 0.00 0.00 +0.049 A ATOM 11 C LIG 1 -5.773 -1.305 -2.587 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -6.481 -0.221 -3.102 0.00 0.00 +0.020 A ATOM 13 BR LIG 1 -6.967 -0.200 -4.928 0.00 0.00 -0.050 Br ATOM 14 C LIG 1 -6.844 0.843 -2.278 0.00 0.00 +0.047 A BRANCH 8 15 ATOM 15 S LIG 1 -6.985 2.167 0.113 0.00 0.00 +0.076 S ATOM 16 O LIG 1 -5.800 2.627 0.808 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -7.763 3.090 -0.688 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 N LIG 1 -7.999 1.447 1.266 0.00 0.00 -0.213 N ATOM 19 H LIG 1 -7.924 1.972 2.140 0.00 0.00 +0.174 HD BRANCH 18 21 ATOM 20 C LIG 1 -10.341 2.155 1.104 0.00 0.00 +0.146 A ATOM 21 C LIG 1 -9.347 1.186 0.863 0.00 0.00 +0.090 A ATOM 22 C LIG 1 -9.626 0.005 0.163 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -10.942 -0.199 -0.282 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -11.898 0.762 -0.009 0.00 0.00 +0.171 A ATOM 25 O LIG 1 -13.094 0.360 -0.514 0.00 0.00 -0.354 OA ATOM 26 N LIG 1 -12.949 -0.875 -1.125 0.00 0.00 -0.082 NA ATOM 27 C LIG 1 -11.656 -1.198 -0.990 0.00 0.00 +0.088 A ATOM 28 C LIG 1 -11.146 -2.478 -1.534 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -11.658 1.950 0.680 0.00 0.00 +0.097 A BRANCH 20 31 ATOM 30 C LIG 1 -10.616 4.471 1.481 0.00 0.00 +0.277 C ATOM 31 O LIG 1 -9.937 3.262 1.815 0.00 0.00 -0.493 OA ENDBRANCH 20 31 ENDBRANCH 18 21 ENDBRANCH 15 18 ENDBRANCH 8 15 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 32 ATOM 32 C LIG 1 -0.616 0.721 0.395 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 0.435 -0.261 -0.137 0.00 0.00 +0.002 C BRANCH 33 34 ATOM 34 C LIG 1 1.008 0.215 -1.476 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 1.892 -0.826 -2.162 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 3.185 -1.131 -1.409 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 3.990 -2.099 -2.130 0.00 0.00 -0.313 N ATOM 38 H LIG 1 3.666 -2.455 -3.023 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 5.178 -2.657 -1.735 0.00 0.00 +0.251 C ATOM 40 O LIG 1 5.686 -3.515 -2.455 0.00 0.00 -0.272 OA BRANCH 39 41 ATOM 41 C LIG 1 5.777 -2.189 -0.405 0.00 0.00 +0.324 C BRANCH 41 42 ATOM 42 O LIG 1 7.003 -2.866 -0.135 0.00 0.00 -0.482 OA BRANCH 42 43 ATOM 43 C LIG 1 7.571 -2.424 1.020 0.00 0.00 +0.134 A ATOM 44 C LIG 1 8.486 -1.391 1.049 0.00 0.00 +0.091 A ATOM 45 C LIG 1 8.994 -0.505 0.001 0.00 0.00 +0.258 C ATOM 46 N LIG 1 9.918 0.317 0.593 0.00 0.00 -0.222 N ATOM 47 C LIG 1 10.052 0.047 1.925 0.00 0.00 +0.255 C ATOM 48 O LIG 1 10.791 0.561 2.741 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 8.610 -0.485 -1.152 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 9.122 -1.038 2.226 0.00 0.00 +0.053 A ATOM 51 C LIG 1 8.880 -1.686 3.425 0.00 0.00 +0.014 A ATOM 52 C LIG 1 7.958 -2.736 3.410 0.00 0.00 +0.004 A ATOM 53 C LIG 1 7.316 -3.111 2.213 0.00 0.00 +0.046 A BRANCH 46 54 ATOM 54 C LIG 1 10.773 1.222 -0.162 0.00 0.00 +0.171 C ATOM 55 C LIG 1 12.166 0.596 -0.283 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.377 -0.614 -0.233 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.200 1.473 -0.526 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.119 1.058 -0.610 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 13.150 2.845 -0.577 0.00 0.00 +0.219 C ATOM 60 O LIG 1 14.164 3.509 -0.768 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 11.781 3.473 -0.452 0.00 0.00 +0.098 C ATOM 62 C LIG 1 10.864 2.630 0.421 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 18