REMARK Name = LIG000348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.530 1.685 0.228 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -4.245 0.211 0.348 0.00 0.00 -0.045 A ATOM 3 C LIG 1 -2.942 -0.317 0.233 0.00 0.00 -0.038 A ATOM 4 C LIG 1 -2.773 -1.707 0.368 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -3.860 -2.543 0.640 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -5.167 -2.041 0.707 0.00 0.00 +0.076 A ATOM 7 C LIG 1 -5.333 -0.659 0.575 0.00 0.00 +0.030 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.730 0.562 -0.059 0.00 0.00 +0.022 C ATOM 9 C LIG 1 -1.166 0.288 -1.455 0.00 0.00 +0.023 C ATOM 10 C LIG 1 0.007 1.224 -1.765 0.00 0.00 +0.085 C ATOM 11 N LIG 1 0.891 1.506 -0.619 0.00 0.00 -0.301 NA ATOM 12 C LIG 1 0.792 0.487 0.425 0.00 0.00 +0.085 C ATOM 13 C LIG 1 -0.626 0.444 1.010 0.00 0.00 +0.023 C BRANCH 11 14 ATOM 14 C LIG 1 2.269 1.742 -1.091 0.00 0.00 +0.099 C BRANCH 14 15 ATOM 15 C LIG 1 3.295 2.222 -0.026 0.00 0.00 +0.100 C BRANCH 15 16 ATOM 16 N LIG 1 3.926 1.170 0.800 0.00 0.00 -0.298 NA ATOM 17 C LIG 1 4.646 0.172 -0.021 0.00 0.00 +0.103 C ATOM 18 C LIG 1 5.794 -0.563 0.713 0.00 0.00 +0.120 C ATOM 19 N LIG 1 6.803 0.394 1.207 0.00 0.00 -0.327 N ATOM 20 C LIG 1 6.321 1.763 1.460 0.00 0.00 +0.120 C ATOM 21 C LIG 1 4.818 1.756 1.826 0.00 0.00 +0.103 C BRANCH 19 22 ATOM 22 C LIG 1 8.157 0.114 1.075 0.00 0.00 +0.031 A ATOM 23 C LIG 1 9.108 1.130 0.875 0.00 0.00 +0.037 A ATOM 24 C LIG 1 10.440 0.780 0.740 0.00 0.00 +0.051 A ATOM 25 C LIG 1 11.612 1.614 0.488 0.00 0.00 +0.255 C ATOM 26 N LIG 1 12.694 0.774 0.462 0.00 0.00 -0.222 N ATOM 27 C LIG 1 12.315 -0.533 0.608 0.00 0.00 +0.254 C ATOM 28 O LIG 1 12.995 -1.539 0.561 0.00 0.00 -0.270 OA ATOM 29 O LIG 1 11.579 2.821 0.339 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 10.868 -0.528 0.812 0.00 0.00 +0.050 A ATOM 31 C LIG 1 9.987 -1.561 1.026 0.00 0.00 +0.015 A ATOM 32 C LIG 1 8.631 -1.224 1.161 0.00 0.00 +0.024 A BRANCH 26 33 ATOM 33 C LIG 1 14.024 1.218 0.072 0.00 0.00 +0.171 C ATOM 34 C LIG 1 14.249 0.891 -1.409 0.00 0.00 +0.240 C ATOM 35 O LIG 1 13.340 0.730 -2.221 0.00 0.00 -0.273 OA ATOM 36 N LIG 1 15.563 0.850 -1.817 0.00 0.00 -0.255 N ATOM 37 H LIG 1 15.713 0.645 -2.796 0.00 0.00 +0.158 HD ATOM 38 C LIG 1 16.691 0.911 -1.036 0.00 0.00 +0.219 C ATOM 39 O LIG 1 17.810 0.794 -1.528 0.00 0.00 -0.275 OA ATOM 40 C LIG 1 16.482 1.194 0.434 0.00 0.00 +0.098 C ATOM 41 C LIG 1 15.152 0.637 0.920 0.00 0.00 +0.041 C ENDBRANCH 26 33 ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 3 8 BRANCH 6 42 ATOM 42 N LIG 1 -6.229 -2.935 0.901 0.00 0.00 -0.281 N ATOM 43 H LIG 1 -5.949 -3.895 1.058 0.00 0.00 +0.155 HD BRANCH 42 44 ATOM 44 C LIG 1 -7.601 -2.846 0.716 0.00 0.00 +0.221 A ATOM 45 N LIG 1 -8.172 -1.733 0.229 0.00 0.00 -0.198 NA ATOM 46 C LIG 1 -9.506 -1.703 0.040 0.00 0.00 +0.147 A ATOM 47 C LIG 1 -10.296 -2.803 0.351 0.00 0.00 +0.099 A ATOM 48 CL LIG 1 -12.002 -2.834 0.142 0.00 0.00 -0.078 Cl ATOM 49 C LIG 1 -9.632 -3.904 0.837 0.00 0.00 +0.137 A ATOM 50 N LIG 1 -8.297 -3.953 1.019 0.00 0.00 -0.221 NA BRANCH 46 51 ATOM 51 N LIG 1 -10.128 -0.543 -0.502 0.00 0.00 -0.297 N ATOM 52 H LIG 1 -10.903 -0.293 0.128 0.00 0.00 +0.154 HD BRANCH 51 53 ATOM 53 C LIG 1 -9.541 0.604 -1.091 0.00 0.00 +0.058 A ATOM 54 C LIG 1 -10.259 1.808 -1.248 0.00 0.00 +0.110 A ATOM 55 C LIG 1 -9.680 2.943 -1.839 0.00 0.00 +0.029 A ATOM 56 C LIG 1 -8.390 2.874 -2.358 0.00 0.00 +0.002 A ATOM 57 C LIG 1 -7.692 1.675 -2.294 0.00 0.00 +0.002 A ATOM 58 C LIG 1 -8.269 0.556 -1.684 0.00 0.00 +0.025 A BRANCH 54 59 ATOM 59 S LIG 1 -11.944 1.941 -0.679 0.00 0.00 +0.001 S ATOM 60 O LIG 1 -12.276 3.351 -0.584 0.00 0.00 -0.169 OA ATOM 61 O LIG 1 -12.047 1.084 0.493 0.00 0.00 -0.169 OA BRANCH 59 62 ATOM 62 C LIG 1 -12.924 1.202 -1.993 0.00 0.00 +0.130 C ATOM 63 C LIG 1 -12.759 1.933 -3.321 0.00 0.00 +0.032 C ATOM 64 C LIG 1 -14.394 1.170 -1.582 0.00 0.00 +0.032 C ENDBRANCH 59 62 ENDBRANCH 54 59 ENDBRANCH 51 53 ENDBRANCH 46 51 ENDBRANCH 42 44 ENDBRANCH 6 42 BRANCH 5 65 ATOM 65 O LIG 1 -3.686 -3.903 0.765 0.00 0.00 -0.488 OA BRANCH 65 66 ATOM 66 C LIG 1 -2.870 -4.267 1.892 0.00 0.00 +0.167 C ATOM 67 C LIG 1 -3.758 -4.472 3.117 0.00 0.00 +0.051 C ATOM 68 C LIG 1 -2.161 -5.567 1.524 0.00 0.00 +0.051 C ENDBRANCH 65 66 ENDBRANCH 5 65 TORSDOF 14