REMARK Name = LIG001012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.122 -0.239 0.345 0.00 0.00 +0.022 C ATOM 2 C LIG 1 -1.080 -0.154 -0.787 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.329 0.010 -0.218 0.00 0.00 +0.085 C ATOM 4 N LIG 1 0.747 -1.087 0.669 0.00 0.00 -0.302 NA ATOM 5 C LIG 1 -0.375 -1.863 1.219 0.00 0.00 +0.085 C ATOM 6 C LIG 1 -1.569 -0.982 1.577 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.769 1.139 0.880 0.00 0.00 +0.044 C ATOM 8 C LIG 1 -4.688 -0.177 0.152 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -3.459 -0.824 -0.106 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -3.493 -2.070 -0.755 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -4.702 -2.649 -1.143 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -5.925 -1.981 -0.969 0.00 0.00 +0.076 A ATOM 13 C LIG 1 -5.894 -0.757 -0.299 0.00 0.00 +0.030 A BRANCH 12 14 ATOM 14 N LIG 1 -7.093 -2.589 -1.445 0.00 0.00 -0.281 N ATOM 15 H LIG 1 -6.942 -3.475 -1.910 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 -8.438 -2.253 -1.460 0.00 0.00 +0.221 A ATOM 17 N LIG 1 -8.883 -1.073 -1.003 0.00 0.00 -0.198 NA ATOM 18 C LIG 1 -10.209 -0.819 -1.020 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -11.112 -1.756 -1.504 0.00 0.00 +0.099 A ATOM 20 CL LIG 1 -12.812 -1.506 -1.548 0.00 0.00 -0.078 Cl ATOM 21 C LIG 1 -10.571 -2.929 -1.969 0.00 0.00 +0.137 A ATOM 22 N LIG 1 -9.251 -3.197 -1.963 0.00 0.00 -0.221 NA BRANCH 18 23 ATOM 23 N LIG 1 -10.704 0.428 -0.541 0.00 0.00 -0.297 N ATOM 24 H LIG 1 -11.444 0.216 0.141 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 -9.981 1.596 -0.202 0.00 0.00 +0.058 A ATOM 26 C LIG 1 -10.468 2.546 0.720 0.00 0.00 +0.110 A ATOM 27 C LIG 1 -9.728 3.697 1.042 0.00 0.00 +0.029 A ATOM 28 C LIG 1 -8.530 3.965 0.388 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -8.072 3.087 -0.586 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -8.795 1.926 -0.880 0.00 0.00 +0.025 A BRANCH 26 31 ATOM 31 S LIG 1 -12.008 2.305 1.586 0.00 0.00 +0.001 S ATOM 32 O LIG 1 -11.870 2.929 2.890 0.00 0.00 -0.169 OA ATOM 33 O LIG 1 -12.331 0.888 1.503 0.00 0.00 -0.169 OA BRANCH 31 34 ATOM 34 C LIG 1 -13.251 3.207 0.658 0.00 0.00 +0.130 C ATOM 35 C LIG 1 -12.993 4.709 0.633 0.00 0.00 +0.032 C ATOM 36 C LIG 1 -13.434 2.662 -0.753 0.00 0.00 +0.032 C ENDBRANCH 31 34 ENDBRANCH 26 31 ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 11 37 ATOM 37 O LIG 1 -4.711 -3.863 -1.786 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.489 -5.024 -0.960 0.00 0.00 +0.167 C ATOM 39 C LIG 1 -3.006 -5.381 -0.885 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -5.143 -5.000 0.423 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 11 37 ENDBRANCH 1 9 BRANCH 4 41 ATOM 41 C LIG 1 1.740 -1.984 0.060 0.00 0.00 +0.085 C BRANCH 41 42 ATOM 42 C LIG 1 3.144 -1.372 -0.067 0.00 0.00 +0.031 C BRANCH 42 43 ATOM 43 C LIG 1 3.726 -0.957 1.295 0.00 0.00 +0.086 C BRANCH 43 44 ATOM 44 N LIG 1 5.152 -0.608 1.307 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 5.481 0.601 0.531 0.00 0.00 +0.103 C ATOM 46 C LIG 1 7.007 0.833 0.410 0.00 0.00 +0.120 C ATOM 47 N LIG 1 7.691 -0.315 -0.244 0.00 0.00 -0.327 N ATOM 48 C LIG 1 6.902 -1.564 -0.271 0.00 0.00 +0.120 C ATOM 49 C LIG 1 6.057 -1.735 1.011 0.00 0.00 +0.103 C BRANCH 47 50 ATOM 50 C LIG 1 9.072 -0.350 -0.021 0.00 0.00 +0.031 A ATOM 51 C LIG 1 9.858 0.740 -0.441 0.00 0.00 +0.037 A ATOM 52 C LIG 1 11.223 0.695 -0.233 0.00 0.00 +0.051 A ATOM 53 C LIG 1 12.264 1.665 -0.564 0.00 0.00 +0.255 C ATOM 54 N LIG 1 13.454 1.113 -0.170 0.00 0.00 -0.222 N ATOM 55 C LIG 1 13.265 -0.096 0.443 0.00 0.00 +0.254 C ATOM 56 O LIG 1 14.090 -0.834 0.948 0.00 0.00 -0.270 OA ATOM 57 O LIG 1 12.055 2.750 -1.071 0.00 0.00 -0.270 OA ATOM 58 C LIG 1 11.834 -0.378 0.380 0.00 0.00 +0.050 A ATOM 59 C LIG 1 11.113 -1.465 0.817 0.00 0.00 +0.015 A ATOM 60 C LIG 1 9.726 -1.442 0.607 0.00 0.00 +0.024 A BRANCH 54 61 ATOM 61 C LIG 1 14.737 1.798 -0.190 0.00 0.00 +0.171 C ATOM 62 C LIG 1 14.755 2.869 0.906 0.00 0.00 +0.240 C ATOM 63 O LIG 1 14.050 2.830 1.912 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 15.679 3.877 0.740 0.00 0.00 -0.255 N ATOM 65 H LIG 1 15.703 4.577 1.470 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 16.493 4.107 -0.341 0.00 0.00 +0.219 C ATOM 67 O LIG 1 17.246 5.076 -0.372 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 16.459 3.077 -1.446 0.00 0.00 +0.098 C ATOM 69 C LIG 1 15.093 2.413 -1.541 0.00 0.00 +0.041 C ENDBRANCH 54 61 ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 15