REMARK Name = LIG001248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.142 1.028 1.419 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -0.708 0.953 2.259 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.691 0.325 0.323 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.989 -0.204 0.448 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -2.543 -0.855 -0.637 0.00 0.00 +0.072 A ATOM 6 N LIG 1 -3.789 -1.482 -0.789 0.00 0.00 -0.292 N ATOM 7 C LIG 1 -3.882 -2.001 -2.102 0.00 0.00 +0.330 A ATOM 8 N LIG 1 -2.667 -1.678 -2.740 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -2.322 -2.002 -4.093 0.00 0.00 +0.154 C ATOM 10 O LIG 1 -4.824 -2.613 -2.582 0.00 0.00 -0.246 OA ATOM 11 C LIG 1 -1.853 -0.977 -1.843 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -0.593 -0.452 -2.013 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -0.021 0.210 -0.918 0.00 0.00 +0.025 A BRANCH 6 14 ATOM 14 C LIG 1 -4.827 -1.594 0.204 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -6.029 -0.668 -0.034 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -5.918 0.767 0.521 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -5.794 0.791 2.047 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -7.155 1.569 0.095 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -4.771 1.407 -0.027 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -4.797 2.350 0.209 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 23 ATOM 21 C LIG 1 3.489 0.918 1.371 0.00 0.00 +0.220 A ATOM 22 N LIG 1 2.206 0.679 1.050 0.00 0.00 -0.198 NA ATOM 23 C LIG 1 1.216 1.259 1.762 0.00 0.00 +0.147 A ATOM 24 C LIG 1 1.507 2.114 2.816 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 0.302 2.878 3.775 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 2.838 2.314 3.079 0.00 0.00 +0.137 A ATOM 27 N LIG 1 3.833 1.733 2.380 0.00 0.00 -0.221 NA BRANCH 21 31 ATOM 28 C LIG 1 7.348 1.502 -0.522 0.00 0.00 +0.009 C ATOM 29 C LIG 1 6.871 0.153 0.025 0.00 0.00 +0.006 C ATOM 30 C LIG 1 5.838 0.341 1.156 0.00 0.00 +0.111 C ATOM 31 N LIG 1 4.487 0.323 0.605 0.00 0.00 -0.297 N ATOM 32 C LIG 1 4.064 -0.908 -0.073 0.00 0.00 +0.139 C ATOM 33 C LIG 1 5.262 -1.684 -0.660 0.00 0.00 +0.132 C ATOM 34 C LIG 1 6.354 -0.726 -1.126 0.00 0.00 +0.037 C BRANCH 33 35 ATOM 35 O LIG 1 4.853 -2.504 -1.755 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 4.537 -1.917 -2.464 0.00 0.00 +0.210 HD ENDBRANCH 33 35 ENDBRANCH 21 31 ENDBRANCH 1 23 TORSDOF 8