REMARK Name = LIG000625 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.385 -0.987 -0.087 0.00 0.00 +0.022 C ATOM 2 C LIG 1 0.418 0.154 -0.421 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -0.970 -0.138 0.172 0.00 0.00 +0.085 C ATOM 4 N LIG 1 -1.421 -1.546 0.089 0.00 0.00 -0.302 NA ATOM 5 C LIG 1 -0.648 -2.301 -0.902 0.00 0.00 +0.085 C ATOM 6 C LIG 1 0.864 -2.329 -0.639 0.00 0.00 +0.023 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 2.502 -0.160 -2.901 0.00 0.00 +0.044 C ATOM 8 C LIG 1 3.358 -0.368 -1.679 0.00 0.00 -0.045 A ATOM 9 C LIG 1 2.850 -0.726 -0.413 0.00 0.00 -0.038 A ATOM 10 C LIG 1 3.764 -0.852 0.653 0.00 0.00 +0.051 A ATOM 11 C LIG 1 5.134 -0.639 0.469 0.00 0.00 +0.142 A ATOM 12 C LIG 1 5.647 -0.236 -0.773 0.00 0.00 +0.076 A ATOM 13 C LIG 1 4.745 -0.113 -1.831 0.00 0.00 +0.030 A BRANCH 12 14 ATOM 14 N LIG 1 7.023 -0.002 -0.882 0.00 0.00 -0.281 N ATOM 15 H LIG 1 7.541 -0.171 -0.027 0.00 0.00 +0.155 HD BRANCH 14 16 ATOM 16 C LIG 1 7.865 0.495 -1.864 0.00 0.00 +0.221 A ATOM 17 N LIG 1 9.173 0.451 -1.553 0.00 0.00 -0.198 NA ATOM 18 C LIG 1 10.075 0.919 -2.442 0.00 0.00 +0.147 A ATOM 19 C LIG 1 9.673 1.466 -3.652 0.00 0.00 +0.099 A ATOM 20 CL LIG 1 10.760 2.079 -4.830 0.00 0.00 -0.078 Cl ATOM 21 C LIG 1 8.320 1.466 -3.889 0.00 0.00 +0.137 A ATOM 22 N LIG 1 7.405 0.984 -3.022 0.00 0.00 -0.221 NA BRANCH 18 23 ATOM 23 N LIG 1 11.457 0.805 -2.157 0.00 0.00 -0.297 N ATOM 24 H LIG 1 11.945 1.683 -2.368 0.00 0.00 +0.154 HD BRANCH 23 25 ATOM 25 C LIG 1 12.113 -0.022 -1.222 0.00 0.00 +0.058 A ATOM 26 C LIG 1 13.359 0.302 -0.652 0.00 0.00 +0.110 A ATOM 27 C LIG 1 14.031 -0.590 0.209 0.00 0.00 +0.029 A ATOM 28 C LIG 1 13.455 -1.813 0.537 0.00 0.00 +0.002 A ATOM 29 C LIG 1 12.223 -2.153 -0.008 0.00 0.00 +0.002 A ATOM 30 C LIG 1 11.570 -1.274 -0.880 0.00 0.00 +0.025 A BRANCH 26 31 ATOM 31 S LIG 1 14.164 1.861 -0.951 0.00 0.00 +0.001 S ATOM 32 O LIG 1 15.519 1.542 -1.362 0.00 0.00 -0.169 OA ATOM 33 O LIG 1 13.303 2.653 -1.816 0.00 0.00 -0.169 OA BRANCH 31 34 ATOM 34 C LIG 1 14.220 2.658 0.663 0.00 0.00 +0.130 C ATOM 35 C LIG 1 15.007 3.962 0.571 0.00 0.00 +0.032 C ATOM 36 C LIG 1 12.826 2.908 1.231 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 6.014 -0.714 1.521 0.00 0.00 -0.488 OA BRANCH 37 38 ATOM 38 C LIG 1 6.026 -1.987 2.181 0.00 0.00 +0.167 C ATOM 39 C LIG 1 5.676 -1.764 3.648 0.00 0.00 +0.051 C ATOM 40 C LIG 1 7.435 -2.558 2.044 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 11 37 ENDBRANCH 1 9 BRANCH 4 41 ATOM 41 C LIG 1 -1.464 -2.224 1.391 0.00 0.00 +0.085 C BRANCH 41 42 ATOM 42 C LIG 1 -2.500 -1.684 2.395 0.00 0.00 +0.024 C BRANCH 42 43 ATOM 43 C LIG 1 -3.952 -1.826 1.929 0.00 0.00 +0.097 C BRANCH 43 44 ATOM 44 C LIG 1 -4.501 -0.622 1.175 0.00 0.00 +0.216 C ATOM 45 N LIG 1 -5.740 -0.785 0.565 0.00 0.00 -0.298 N ATOM 46 C LIG 1 -6.309 0.356 -0.161 0.00 0.00 +0.126 C ATOM 47 C LIG 1 -7.476 -0.028 -1.092 0.00 0.00 +0.124 C ATOM 48 N LIG 1 -8.532 -0.775 -0.369 0.00 0.00 -0.325 N ATOM 49 C LIG 1 -8.119 -1.476 0.859 0.00 0.00 +0.124 C ATOM 50 C LIG 1 -6.645 -1.925 0.773 0.00 0.00 +0.126 C ATOM 51 O LIG 1 -3.910 0.459 1.142 0.00 0.00 -0.276 OA BRANCH 48 52 ATOM 52 C LIG 1 -9.855 -0.382 -0.570 0.00 0.00 +0.066 A ATOM 53 C LIG 1 -10.351 -0.095 -1.883 0.00 0.00 +0.145 A ATOM 54 F LIG 1 -9.541 -0.253 -2.945 0.00 0.00 -0.204 F ATOM 55 C LIG 1 -11.658 0.326 -2.137 0.00 0.00 +0.054 A ATOM 56 C LIG 1 -12.479 0.466 -1.040 0.00 0.00 +0.052 A ATOM 57 C LIG 1 -13.859 0.933 -0.940 0.00 0.00 +0.255 C ATOM 58 N LIG 1 -14.199 0.886 0.387 0.00 0.00 -0.222 N ATOM 59 C LIG 1 -13.139 0.490 1.156 0.00 0.00 +0.255 C ATOM 60 O LIG 1 -13.065 0.397 2.368 0.00 0.00 -0.270 OA ATOM 61 O LIG 1 -14.516 1.306 -1.890 0.00 0.00 -0.270 OA ATOM 62 C LIG 1 -12.038 0.191 0.240 0.00 0.00 +0.051 A ATOM 63 C LIG 1 -10.751 -0.241 0.505 0.00 0.00 +0.039 A BRANCH 58 64 ATOM 64 C LIG 1 -15.405 1.463 0.963 0.00 0.00 +0.171 C ATOM 65 C LIG 1 -15.279 2.990 0.949 0.00 0.00 +0.240 C ATOM 66 O LIG 1 -14.208 3.591 0.851 0.00 0.00 -0.273 OA ATOM 67 N LIG 1 -16.459 3.688 1.110 0.00 0.00 -0.255 N ATOM 68 H LIG 1 -16.374 4.694 1.100 0.00 0.00 +0.158 HD ATOM 69 C LIG 1 -17.742 3.195 1.058 0.00 0.00 +0.219 C ATOM 70 O LIG 1 -18.716 3.943 1.100 0.00 0.00 -0.275 OA ATOM 71 C LIG 1 -17.881 1.688 1.000 0.00 0.00 +0.098 C ATOM 72 C LIG 1 -16.702 1.048 0.276 0.00 0.00 +0.041 C ENDBRANCH 58 64 ENDBRANCH 48 52 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 4 41 TORSDOF 15