REMARK Name = LIG000919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.619 -0.750 -1.367 0.00 0.00 +0.030 C ATOM 2 C LIG 1 0.905 -0.775 -2.876 0.00 0.00 +0.026 C ATOM 3 C LIG 1 2.303 -0.231 -3.172 0.00 0.00 +0.108 C ATOM 4 N LIG 1 3.342 -0.825 -2.332 0.00 0.00 -0.301 N ATOM 5 C LIG 1 4.648 -0.384 -2.516 0.00 0.00 +0.216 C ATOM 6 O LIG 1 4.934 0.473 -3.353 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 2.922 -1.878 -1.412 0.00 0.00 +0.108 C ATOM 8 C LIG 1 1.750 -1.411 -0.553 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 5.705 -0.986 -1.604 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 7.108 -0.430 -1.864 0.00 0.00 +0.011 C BRANCH 10 11 ATOM 11 C LIG 1 8.132 -0.949 -0.850 0.00 0.00 +0.019 C BRANCH 11 12 ATOM 12 C LIG 1 8.042 -0.224 0.496 0.00 0.00 +0.101 C BRANCH 12 13 ATOM 13 N LIG 1 8.806 -0.937 1.514 0.00 0.00 -0.344 N ATOM 14 H LIG 1 8.265 -1.116 2.357 0.00 0.00 +0.146 HD BRANCH 13 15 ATOM 15 C LIG 1 10.138 -0.638 1.796 0.00 0.00 +0.028 A ATOM 16 C LIG 1 10.974 0.082 0.933 0.00 0.00 +0.036 A ATOM 17 C LIG 1 12.302 0.240 1.290 0.00 0.00 +0.051 A ATOM 18 C LIG 1 13.392 0.923 0.595 0.00 0.00 +0.255 C ATOM 19 N LIG 1 14.507 0.778 1.372 0.00 0.00 -0.222 N ATOM 20 C LIG 1 14.244 0.037 2.493 0.00 0.00 +0.254 C ATOM 21 O LIG 1 15.006 -0.332 3.367 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 13.275 1.505 -0.466 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 12.824 -0.301 2.446 0.00 0.00 +0.050 A ATOM 24 C LIG 1 12.052 -1.045 3.308 0.00 0.00 +0.015 A ATOM 25 C LIG 1 10.706 -1.217 2.963 0.00 0.00 +0.024 A BRANCH 19 26 ATOM 26 C LIG 1 15.836 1.271 1.039 0.00 0.00 +0.171 C ATOM 27 C LIG 1 15.791 2.785 0.838 0.00 0.00 +0.240 C ATOM 28 O LIG 1 15.383 3.555 1.706 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 16.193 3.260 -0.387 0.00 0.00 -0.255 N ATOM 30 H LIG 1 16.169 4.265 -0.498 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 16.363 2.554 -1.550 0.00 0.00 +0.219 C ATOM 32 O LIG 1 16.596 3.131 -2.610 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 16.201 1.056 -1.472 0.00 0.00 +0.098 C ATOM 34 C LIG 1 16.533 0.518 -0.092 0.00 0.00 +0.041 C ENDBRANCH 19 26 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 35 ATOM 35 C LIG 1 -0.735 -1.389 -1.026 0.00 0.00 +0.232 C BRANCH 35 36 ATOM 36 O LIG 1 -1.791 -0.726 -1.739 0.00 0.00 -0.489 OA BRANCH 36 40 ATOM 37 C LIG 1 -4.769 0.876 0.775 0.00 0.00 -0.035 A ATOM 38 C LIG 1 -4.640 -0.519 0.603 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -3.666 -1.073 -0.243 0.00 0.00 +0.095 A ATOM 40 C LIG 1 -2.764 -0.232 -0.905 0.00 0.00 +0.156 A ATOM 41 C LIG 1 -2.892 1.153 -0.765 0.00 0.00 +0.084 A ATOM 42 CL LIG 1 -1.833 2.240 -1.592 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -3.875 1.699 0.069 0.00 0.00 +0.028 A BRANCH 37 45 ATOM 44 C LIG 1 -6.108 2.957 1.550 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -5.828 1.444 1.752 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -5.210 1.305 3.168 0.00 0.00 +0.021 C BRANCH 45 47 ATOM 47 C LIG 1 -7.187 0.722 1.597 0.00 0.00 -0.037 A ATOM 48 C LIG 1 -7.819 0.056 2.658 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -9.046 -0.591 2.474 0.00 0.00 +0.046 A ATOM 50 C LIG 1 -9.676 -0.592 1.231 0.00 0.00 +0.121 A ATOM 51 C LIG 1 -9.069 0.066 0.166 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -7.840 0.716 0.348 0.00 0.00 +0.008 A BRANCH 50 53 ATOM 53 O LIG 1 -10.865 -1.265 1.196 0.00 0.00 -0.492 OA BRANCH 53 54 ATOM 54 C LIG 1 -11.552 -1.312 -0.055 0.00 0.00 +0.232 C BRANCH 54 55 ATOM 55 C LIG 1 -12.840 -2.140 0.122 0.00 0.00 +0.029 C ATOM 56 C LIG 1 -13.630 -2.212 -1.197 0.00 0.00 +0.024 C ATOM 57 C LIG 1 -14.857 -1.296 -1.220 0.00 0.00 +0.109 C ATOM 58 N LIG 1 -14.525 -0.020 -0.537 0.00 0.00 -0.181 NA ATOM 59 C LIG 1 -14.277 -0.200 0.926 0.00 0.00 +0.109 C ATOM 60 C LIG 1 -13.736 -1.596 1.242 0.00 0.00 +0.024 C BRANCH 58 61 ATOM 61 S LIG 1 -15.555 1.274 -0.956 0.00 0.00 +0.029 S ATOM 62 O LIG 1 -16.760 1.156 -0.162 0.00 0.00 -0.158 OA ATOM 63 O LIG 1 -15.615 1.339 -2.401 0.00 0.00 -0.158 OA ATOM 64 C LIG 1 -14.628 2.685 -0.387 0.00 0.00 +0.215 C ENDBRANCH 58 61 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 45 47 ENDBRANCH 37 45 BRANCH 39 65 ATOM 65 C LIG 1 -3.623 -2.497 -0.405 0.00 0.00 +0.103 C ATOM 66 N LIG 1 -3.576 -3.652 -0.508 0.00 0.00 -0.191 NA ENDBRANCH 39 65 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 17