REMARK Name = LIG000785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.994 -1.000 1.162 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -1.510 -1.429 2.559 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -0.171 -0.795 2.910 0.00 0.00 +0.108 C ATOM 4 N LIG 1 0.869 -1.204 1.967 0.00 0.00 -0.301 N ATOM 5 C LIG 1 2.158 -1.407 2.451 0.00 0.00 +0.216 C ATOM 6 O LIG 1 2.451 -1.234 3.636 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 0.459 -1.461 0.586 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -0.819 -0.719 0.204 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.208 -1.839 1.434 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 4.541 -2.191 2.097 0.00 0.00 +0.011 C BRANCH 10 11 ATOM 11 C LIG 1 5.628 -2.466 1.058 0.00 0.00 +0.019 C BRANCH 11 12 ATOM 12 C LIG 1 6.939 -2.875 1.728 0.00 0.00 +0.101 C BRANCH 12 13 ATOM 13 N LIG 1 7.997 -2.994 0.729 0.00 0.00 -0.344 N ATOM 14 H LIG 1 8.445 -3.909 0.740 0.00 0.00 +0.146 HD BRANCH 13 15 ATOM 15 C LIG 1 8.903 -1.954 0.503 0.00 0.00 +0.028 A ATOM 16 C LIG 1 10.081 -2.247 -0.207 0.00 0.00 +0.036 A ATOM 17 C LIG 1 10.958 -1.213 -0.482 0.00 0.00 +0.051 A ATOM 18 C LIG 1 12.246 -1.224 -1.169 0.00 0.00 +0.255 C ATOM 19 N LIG 1 12.720 0.061 -1.134 0.00 0.00 -0.222 N ATOM 20 C LIG 1 11.818 0.912 -0.557 0.00 0.00 +0.254 C ATOM 21 O LIG 1 11.875 2.120 -0.425 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 12.761 -2.215 -1.653 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 10.697 0.090 -0.108 0.00 0.00 +0.050 A ATOM 24 C LIG 1 9.536 0.433 0.549 0.00 0.00 +0.015 A ATOM 25 C LIG 1 8.635 -0.603 0.839 0.00 0.00 +0.024 A BRANCH 19 26 ATOM 26 C LIG 1 13.930 0.467 -1.833 0.00 0.00 +0.171 C ATOM 27 C LIG 1 13.559 1.064 -3.197 0.00 0.00 +0.240 C ATOM 28 O LIG 1 12.483 0.880 -3.764 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 14.549 1.806 -3.806 0.00 0.00 -0.255 N ATOM 30 H LIG 1 14.309 2.203 -4.705 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 15.708 2.276 -3.239 0.00 0.00 +0.219 C ATOM 32 O LIG 1 16.441 3.053 -3.845 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 16.059 1.743 -1.868 0.00 0.00 +0.098 C ATOM 34 C LIG 1 14.806 1.447 -1.057 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 -2.964 -2.060 0.610 0.00 0.00 +0.232 C BRANCH 35 36 ATOM 36 O LIG 1 -3.652 -1.659 -0.586 0.00 0.00 -0.489 OA BRANCH 36 40 ATOM 37 C LIG 1 -6.391 1.547 -0.315 0.00 0.00 -0.035 A ATOM 38 C LIG 1 -6.592 0.368 0.431 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -5.718 -0.733 0.345 0.00 0.00 +0.095 A ATOM 40 C LIG 1 -4.567 -0.645 -0.448 0.00 0.00 +0.156 A ATOM 41 C LIG 1 -4.378 0.508 -1.226 0.00 0.00 +0.084 A ATOM 42 CL LIG 1 -3.041 0.658 -2.315 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -5.267 1.590 -1.153 0.00 0.00 +0.028 A BRANCH 37 45 ATOM 44 C LIG 1 -6.971 3.453 1.143 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -7.374 2.735 -0.171 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -7.244 3.788 -1.302 0.00 0.00 +0.021 C BRANCH 45 47 ATOM 47 C LIG 1 -8.845 2.259 -0.191 0.00 0.00 -0.037 A ATOM 48 C LIG 1 -9.764 2.583 0.822 0.00 0.00 +0.008 A ATOM 49 C LIG 1 -11.088 2.135 0.760 0.00 0.00 +0.046 A ATOM 50 C LIG 1 -11.524 1.336 -0.295 0.00 0.00 +0.121 A ATOM 51 C LIG 1 -10.634 1.006 -1.310 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -9.314 1.472 -1.265 0.00 0.00 +0.008 A BRANCH 50 53 ATOM 53 O LIG 1 -12.839 0.965 -0.235 0.00 0.00 -0.492 OA BRANCH 53 54 ATOM 54 C LIG 1 -13.191 -0.219 -0.955 0.00 0.00 +0.237 C BRANCH 54 55 ATOM 55 C LIG 1 -14.587 -0.663 -0.557 0.00 0.00 +0.078 C ATOM 56 C LIG 1 -15.736 0.350 -0.649 0.00 0.00 +0.169 C ATOM 57 O LIG 1 -16.250 -0.095 0.636 0.00 0.00 -0.379 OA ATOM 58 C LIG 1 -14.960 -0.703 0.935 0.00 0.00 +0.169 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 45 47 ENDBRANCH 37 45 BRANCH 39 59 ATOM 59 C LIG 1 -6.093 -1.928 1.046 0.00 0.00 +0.103 C ATOM 60 N LIG 1 -6.421 -2.867 1.643 0.00 0.00 -0.191 NA ENDBRANCH 39 59 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 16