REMARK Name = LIG000867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.100 0.084 -3.251 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.071 -0.570 -1.927 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.962 0.228 -2.093 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -1.935 1.123 -1.621 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.321 -1.547 -2.628 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.973 -0.183 -0.776 0.00 0.00 +0.130 C BRANCH 6 14 ATOM 7 C LIG 1 -9.211 -3.454 -1.097 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -8.438 -2.175 -1.156 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -7.932 -1.420 -0.106 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -8.062 -1.824 1.334 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -7.266 -0.211 -0.586 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -6.756 0.881 0.257 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -5.617 1.454 0.088 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -4.692 1.146 -1.003 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -5.318 1.317 -2.345 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -6.442 0.632 -2.774 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -6.557 1.000 -4.112 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -7.626 0.592 -5.055 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -5.603 1.855 -4.421 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -4.831 2.056 -3.318 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -7.187 -0.233 -1.968 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -8.049 -1.503 -2.671 0.00 0.00 -0.075 S BRANCH 12 23 ATOM 23 C LIG 1 -7.623 1.385 1.367 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -9.016 1.463 1.223 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.801 1.955 2.270 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -9.196 2.380 3.452 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -10.165 2.983 4.739 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -7.811 2.326 3.596 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -7.023 1.835 2.552 0.00 0.00 +0.011 A ENDBRANCH 12 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 -0.200 -1.150 -3.192 0.00 0.00 +0.020 C BRANCH 30 31 ATOM 31 C LIG 1 0.763 -1.122 -2.003 0.00 0.00 +0.020 C BRANCH 31 32 ATOM 32 C LIG 1 1.687 -2.337 -2.020 0.00 0.00 +0.104 C BRANCH 32 33 ATOM 33 N LIG 1 2.569 -2.354 -0.870 0.00 0.00 -0.313 N ATOM 34 H LIG 1 2.299 -2.911 -0.069 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.749 -1.633 -0.843 0.00 0.00 +0.251 C ATOM 36 O LIG 1 4.118 -0.924 -1.774 0.00 0.00 -0.272 OA BRANCH 35 37 ATOM 37 C LIG 1 4.523 -1.783 0.475 0.00 0.00 +0.324 C BRANCH 37 38 ATOM 38 O LIG 1 5.853 -1.294 0.477 0.00 0.00 -0.482 OA BRANCH 38 39 ATOM 39 C LIG 1 6.064 0.014 0.783 0.00 0.00 +0.134 A ATOM 40 C LIG 1 7.338 0.380 1.187 0.00 0.00 +0.091 A ATOM 41 C LIG 1 8.553 -0.414 1.408 0.00 0.00 +0.258 C ATOM 42 N LIG 1 9.542 0.467 1.766 0.00 0.00 -0.222 N ATOM 43 C LIG 1 9.059 1.739 1.888 0.00 0.00 +0.255 C ATOM 44 O LIG 1 9.626 2.743 2.273 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 8.646 -1.623 1.307 0.00 0.00 -0.269 OA ATOM 46 C LIG 1 7.655 1.694 1.490 0.00 0.00 +0.053 A ATOM 47 C LIG 1 6.731 2.717 1.414 0.00 0.00 +0.014 A ATOM 48 C LIG 1 5.444 2.377 1.001 0.00 0.00 +0.004 A ATOM 49 C LIG 1 5.114 1.040 0.685 0.00 0.00 +0.046 A BRANCH 42 50 ATOM 50 C LIG 1 10.860 0.032 2.203 0.00 0.00 +0.171 C ATOM 51 C LIG 1 10.900 -0.007 3.735 0.00 0.00 +0.240 C ATOM 52 O LIG 1 9.902 -0.102 4.447 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 12.158 0.004 4.298 0.00 0.00 -0.255 N ATOM 54 H LIG 1 12.188 -0.030 5.308 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.359 0.222 3.670 0.00 0.00 +0.219 C ATOM 56 O LIG 1 14.403 0.292 4.311 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 13.329 0.309 2.161 0.00 0.00 +0.098 C ATOM 58 C LIG 1 12.009 0.883 1.668 0.00 0.00 +0.041 C ENDBRANCH 42 50 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 12