REMARK Name = LIG000315 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.700 -0.125 1.546 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.681 -0.369 2.164 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.640 -1.225 1.332 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.965 -0.686 -0.064 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 2.560 0.727 -0.116 0.00 0.00 +0.009 C BRANCH 5 6 ATOM 6 C LIG 1 3.818 0.935 0.728 0.00 0.00 +0.096 C BRANCH 6 7 ATOM 7 C LIG 1 5.016 0.130 0.256 0.00 0.00 +0.214 C ATOM 8 N LIG 1 6.040 0.113 1.186 0.00 0.00 -0.304 N ATOM 9 H LIG 1 6.040 0.900 1.825 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 5.074 -0.430 -0.831 0.00 0.00 -0.276 OA BRANCH 8 11 ATOM 11 C LIG 1 7.378 -0.406 0.862 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 C LIG 1 8.134 0.680 0.050 0.00 0.00 +0.234 C ATOM 13 N LIG 1 9.388 0.322 -0.402 0.00 0.00 -0.302 N ATOM 14 H LIG 1 9.840 -0.434 0.102 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 7.689 1.819 -0.095 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 10.289 1.279 -1.031 0.00 0.00 +0.160 C ATOM 17 C LIG 1 10.800 2.306 -0.010 0.00 0.00 +0.240 C ATOM 18 O LIG 1 10.927 2.056 1.188 0.00 0.00 -0.273 OA ATOM 19 N LIG 1 11.220 3.510 -0.527 0.00 0.00 -0.255 N ATOM 20 H LIG 1 11.571 4.182 0.141 0.00 0.00 +0.158 HD ATOM 21 C LIG 1 11.260 3.893 -1.844 0.00 0.00 +0.219 C ATOM 22 O LIG 1 11.736 4.977 -2.171 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 10.781 2.885 -2.863 0.00 0.00 +0.098 C ATOM 24 C LIG 1 9.726 1.960 -2.276 0.00 0.00 +0.041 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 25 ATOM 25 C LIG 1 7.354 -1.801 0.202 0.00 0.00 +0.067 C BRANCH 25 26 ATOM 26 C LIG 1 8.598 -2.631 0.447 0.00 0.00 -0.045 A ATOM 27 C LIG 1 8.966 -3.009 1.746 0.00 0.00 +0.004 A ATOM 28 C LIG 1 10.123 -3.760 1.963 0.00 0.00 +0.000 A ATOM 29 C LIG 1 10.915 -4.151 0.885 0.00 0.00 +0.000 A ATOM 30 C LIG 1 10.548 -3.799 -0.411 0.00 0.00 +0.000 A ATOM 31 C LIG 1 9.393 -3.048 -0.631 0.00 0.00 +0.004 A ENDBRANCH 25 26 ENDBRANCH 11 25 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 -1.475 -1.417 1.265 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 -2.919 -1.149 0.845 0.00 0.00 +0.104 C BRANCH 33 35 ATOM 34 C LIG 1 -4.932 -0.033 1.889 0.00 0.00 +0.215 C ATOM 35 N LIG 1 -3.713 -0.636 1.946 0.00 0.00 -0.315 N ATOM 36 H LIG 1 -3.533 -1.022 2.866 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -5.571 0.125 2.931 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 -5.480 0.460 0.571 0.00 0.00 +0.130 C BRANCH 38 46 ATOM 39 C LIG 1 -11.077 2.425 2.290 0.00 0.00 +0.052 C ATOM 40 C LIG 1 -10.165 1.502 1.548 0.00 0.00 -0.008 A ATOM 41 C LIG 1 -9.475 1.731 0.366 0.00 0.00 -0.029 A ATOM 42 C LIG 1 -9.518 3.038 -0.368 0.00 0.00 +0.045 C ATOM 43 C LIG 1 -8.715 0.555 -0.050 0.00 0.00 +0.035 A ATOM 44 C LIG 1 -7.994 0.403 -1.323 0.00 0.00 +0.076 C ATOM 45 N LIG 1 -6.816 -0.101 -1.436 0.00 0.00 -0.271 NA ATOM 46 C LIG 1 -6.047 -0.648 -0.315 0.00 0.00 +0.183 C ATOM 47 C LIG 1 -6.777 -1.740 0.390 0.00 0.00 +0.163 A ATOM 48 N LIG 1 -8.011 -1.586 0.997 0.00 0.00 -0.275 N ATOM 49 C LIG 1 -8.214 -2.803 1.642 0.00 0.00 +0.135 A ATOM 50 C LIG 1 -9.411 -3.207 2.416 0.00 0.00 +0.088 C ATOM 51 N LIG 1 -7.201 -3.611 1.394 0.00 0.00 -0.134 NA ATOM 52 N LIG 1 -6.306 -2.949 0.611 0.00 0.00 -0.132 NA ATOM 53 C LIG 1 -8.773 -0.416 0.936 0.00 0.00 +0.097 A ATOM 54 S LIG 1 -9.847 -0.045 2.184 0.00 0.00 -0.075 S BRANCH 44 55 ATOM 55 C LIG 1 -8.683 0.834 -2.579 0.00 0.00 +0.001 A ATOM 56 C LIG 1 -7.927 1.412 -3.608 0.00 0.00 +0.011 A ATOM 57 C LIG 1 -8.547 1.810 -4.795 0.00 0.00 +0.020 A ATOM 58 C LIG 1 -9.918 1.617 -4.958 0.00 0.00 +0.041 A ATOM 59 CL LIG 1 -10.681 2.109 -6.419 0.00 0.00 -0.084 Cl ATOM 60 C LIG 1 -10.674 1.023 -3.949 0.00 0.00 +0.020 A ATOM 61 C LIG 1 -10.057 0.625 -2.759 0.00 0.00 +0.011 A ENDBRANCH 44 55 ENDBRANCH 38 46 ENDBRANCH 34 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 17