REMARK Name = LIG000758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.206 1.336 2.908 0.00 0.00 -0.285 N ATOM 2 H LIG 1 -0.465 2.299 2.734 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 1.095 1.107 3.328 0.00 0.00 +0.218 C ATOM 4 O LIG 1 1.577 0.024 3.636 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -4.572 -2.337 2.178 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -3.411 -1.383 2.299 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -3.568 -0.002 2.039 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -2.475 0.855 2.289 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -1.225 0.379 2.703 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -1.059 -0.988 2.872 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -2.136 -1.859 2.673 0.00 0.00 +0.047 A ATOM 12 CL LIG 1 -1.818 -3.548 2.905 0.00 0.00 -0.083 Cl BRANCH 7 13 ATOM 13 N LIG 1 -4.791 0.556 1.567 0.00 0.00 -0.327 N ATOM 14 C LIG 1 -5.594 0.030 0.475 0.00 0.00 +0.125 C ATOM 15 C LIG 1 -6.255 1.415 0.406 0.00 0.00 +0.091 C ATOM 16 C LIG 1 -4.986 1.918 1.105 0.00 0.00 +0.125 C BRANCH 15 17 ATOM 17 N LIG 1 -6.441 2.023 -0.933 0.00 0.00 -0.292 NA ATOM 18 C LIG 1 -7.767 1.649 -1.456 0.00 0.00 +0.113 C ATOM 19 C LIG 1 -7.859 0.195 -1.957 0.00 0.00 +0.175 C ATOM 20 O LIG 1 -6.645 -0.300 -2.540 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -5.837 0.755 -3.060 0.00 0.00 +0.175 C ATOM 22 C LIG 1 -5.406 1.732 -1.947 0.00 0.00 +0.113 C ENDBRANCH 15 17 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 3 23 ATOM 23 C LIG 1 1.886 2.403 3.439 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 3.398 2.185 3.433 0.00 0.00 +0.044 C BRANCH 24 25 ATOM 25 C LIG 1 3.937 1.917 2.046 0.00 0.00 -0.046 A ATOM 26 C LIG 1 4.170 0.601 1.620 0.00 0.00 +0.017 A ATOM 27 C LIG 1 4.653 0.414 0.339 0.00 0.00 +0.042 A ATOM 28 C LIG 1 4.994 -0.836 -0.351 0.00 0.00 +0.248 C ATOM 29 N LIG 1 5.353 -0.495 -1.647 0.00 0.00 -0.282 N ATOM 30 C LIG 1 5.444 0.948 -1.822 0.00 0.00 +0.144 C ATOM 31 O LIG 1 4.974 -1.940 0.157 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 4.911 1.471 -0.531 0.00 0.00 -0.018 A ATOM 33 C LIG 1 4.688 2.775 -0.130 0.00 0.00 +0.006 A ATOM 34 C LIG 1 4.197 2.993 1.164 0.00 0.00 +0.004 A BRANCH 29 35 ATOM 35 C LIG 1 5.973 -1.414 -2.595 0.00 0.00 +0.163 C ATOM 36 C LIG 1 7.443 -1.679 -2.236 0.00 0.00 +0.240 C ATOM 37 O LIG 1 8.174 -0.843 -1.705 0.00 0.00 -0.273 OA ATOM 38 N LIG 1 7.961 -2.882 -2.661 0.00 0.00 -0.255 N ATOM 39 H LIG 1 8.938 -3.036 -2.457 0.00 0.00 +0.158 HD ATOM 40 C LIG 1 7.357 -3.824 -3.455 0.00 0.00 +0.219 C ATOM 41 O LIG 1 7.994 -4.769 -3.911 0.00 0.00 -0.275 OA ATOM 42 C LIG 1 5.909 -3.582 -3.814 0.00 0.00 +0.098 C ATOM 43 C LIG 1 5.214 -2.731 -2.764 0.00 0.00 +0.041 C ENDBRANCH 29 35 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7